bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid

C99H111ClO39S — CID 159108721

IUPACbis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(C(=O)OCCOC)c4)CC3)cc2C(=O)OCCOC)cc1.COCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC)c3)CC2)ccc1O.CS(=O)(=O)Cl
InChIInChI=1S/C56H60O20.C28H32O12.C14H16O5.CH3ClO2S/c1-5-49(57)69-29-9-7-27-67-41-19-15-39(16-20-41)53(61)75-47-25-23-43(35-45(47)55(63)71-33-31-65-3)73-51(59)37-11-13-38(14-12-37)52(60)74-44-24-26-48(46(36-44)56(64)72-34-32-66-4)76-54(62)40-17-21-42(22-18-40)68-28-8-10-30-70-50(58)6-2;1-35-11-13-37-27(33)21-15-19(7-9-23(21)29)39-25(31)17-3-5-18(6-4-17)26(32)40-20-8-10-24(30)22(16-20)28(34)38-14-12-36-2;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-5(2,3)4/h5-6,15-26,35-38H,1-2,7-14,27-34H2,3-4H3;7-10,15-18,29-30H,3-6,11-14H2,1-2H3;2,5-8H,1,3-4,9-10H2,(H,16,17);1H3
InChIKeyKEFDVXJZKUKLRA-UHFFFAOYSA-N
MW1992.46 g/mol
LogP13.30
Rot. Bonds50

About bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid

bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid (PubChem CID 159108721) has the molecular formula C99H111ClO39S and a molecular weight of 1992.46 g/mol. Its IUPAC name is bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid.

Molecular Properties

Compound Namebis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
PubChem CID159108721
Molecular FormulaC99H111ClO39S
Molecular Weight1992.46 g/mol
Exact Mass1990.61
IUPAC Namebis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(C(=O)OCCOC)c4)CC3)cc2C(=O)OCCOC)cc1.COCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC)c3)CC2)ccc1O.CS(=O)(=O)Cl
InChIInChI=1S/C56H60O20.C28H32O12.C14H16O5.CH3ClO2S/c1-5-49(57)69-29-9-7-27-67-41-19-15-39(16-20-41)53(61)75-47-25-23-43(35-45(47)55(63)71-33-31-65-3)73-51(59)37-11-13-38(14-12-37)52(60)74-44-24-26-48(46(36-44)56(64)72-34-32-66-4)76-54(62)40-17-21-42(22-18-40)68-28-8-10-30-70-50(58)6-2;1-35-11-13-37-27(33)21-15-19(7-9-23(21)29)39-25(31)17-3-5-18(6-4-17)26(32)40-20-8-10-24(30)22(16-20)28(34)38-14-12-36-2;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-5(2,3)4/h5-6,15-26,35-38H,1-2,7-14,27-34H2,3-4H3;7-10,15-18,29-30H,3-6,11-14H2,1-2H3;2,5-8H,1,3-4,9-10H2,(H,16,17);1H3
InChIKeyKEFDVXJZKUKLRA-UHFFFAOYSA-N
XLogP13.30
TPSA518.41 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001992.46
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid with MolForge

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Related Compounds

bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456
4-O-[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 159646511
5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
CID 166900708
6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 20730921
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
bis(4-O-[2-methoxycarbonyl-4-[4-[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate);4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 159245185
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-(piperidine-1-carbonyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 163990336
4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate
CID 130217595
4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134412904

Frequently Asked Questions

What is the IUPAC name of bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The IUPAC name of bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid (CID 159108721) is bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid.
What is the SMILES notation for bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The canonical SMILES for bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid is C=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)cc5)c(C(=O)OCCOC)c4)CC3)cc2C(=O)OCCOC)cc1.COCCOC(=O)c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(O)c(C(=O)OCCOC)c3)CC2)ccc1O.CS(=O)(=O)Cl.
What is the InChIKey of bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid?
The InChIKey is KEFDVXJZKUKLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60O20.C28H32O12.C14H16O5.CH3ClO2S/c1-5-49(57)69-29-9-7-27-67-41-19-15-39(16-20-41)53(61)75-47-25-23-43(35-45(47)55(63)71-33-31-65-3)73-51(59)37-11-13-38(14-12-37)52(60)74-44-24-26-48(46(36-44)56(64)72-34-32-66-4)76-54(62)40-17-21-42(22-18-40)68-28-8-10-30-70-50(58)6-2;1-35-11-13-37-27(33)21-15-19(7-9-23(21)29)39-25(31)17-3-5-18(6-4-17)26(32)40-20-8-10-24(30)22(16-20)28(34)38-14-12-36-2;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-5(2,3)4/h5-6,15-26,35-38H,1-2,7-14,27-34H2,3-4H3;7-10,15-18,29-30H,3-6,11-14H2,1-2H3;2,5-8H,1,3-4,9-10H2,(H,16,17);1H3.
What are the key properties of bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid?
bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid has a molecular weight of 1992.46 g/mol, XLogP of 13.30, 50 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid is sourced from PubChem (CID 159108721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).