bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate

C36H32Cl2O14 — CID 58722618

IUPACbis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)OCCCCOC(=O)C=C)cc3Cl)cc2)c(Cl)c1
InChIInChI=1S/C36H32Cl2O14/c1-3-31(39)45-17-5-7-19-47-35(43)49-25-13-15-29(27(37)21-25)51-33(41)23-9-11-24(12-10-23)34(42)52-30-16-14-26(22-28(30)38)50-36(44)48-20-8-6-18-46-32(40)4-2/h3-4,9-16,21-22H,1-2,5-8,17-20H2
InChIKeyVAKCOAMRGXVLTP-UHFFFAOYSA-N
MW759.54 g/mol
LogP7.48
Rot. Bonds18

About bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate

bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate (PubChem CID 58722618) has the molecular formula C36H32Cl2O14 and a molecular weight of 759.54 g/mol. Its IUPAC name is bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
PubChem CID58722618
Molecular FormulaC36H32Cl2O14
Molecular Weight759.54 g/mol
Exact Mass758.12
IUPAC Namebis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)OCCCCOC(=O)C=C)cc3Cl)cc2)c(Cl)c1
InChIInChI=1S/C36H32Cl2O14/c1-3-31(39)45-17-5-7-19-47-35(43)49-25-13-15-29(27(37)21-25)51-33(41)23-9-11-24(12-10-23)34(42)52-30-16-14-26(22-28(30)38)50-36(44)48-20-8-6-18-46-32(40)4-2/h3-4,9-16,21-22H,1-2,5-8,17-20H2
InChIKeyVAKCOAMRGXVLTP-UHFFFAOYSA-N
XLogP7.48
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
CID 144756810
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 139761029
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768

Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate (CID 58722618) is bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)Oc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OC(=O)OCCCCOC(=O)C=C)cc3Cl)cc2)c(Cl)c1.
What is the InChIKey of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is VAKCOAMRGXVLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2O14/c1-3-31(39)45-17-5-7-19-47-35(43)49-25-13-15-29(27(37)21-25)51-33(41)23-9-11-24(12-10-23)34(42)52-30-16-14-26(22-28(30)38)50-36(44)48-20-8-6-18-46-32(40)4-2/h3-4,9-16,21-22H,1-2,5-8,17-20H2.
What are the key properties of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate?
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 759.54 g/mol, XLogP of 7.48, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 58722618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).