(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate

C42H49F2NO13 — CID 58309132

IUPAC(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate
SMILESC=C(F)C(=O)OCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCOC(=O)C(=C)F)CC3)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C42H49F2NO13/c1-27(43)38(46)54-23-4-3-7-29-8-12-31(13-9-29)41(49)58-37-21-20-35(25-36(37)42(50)56-26-30-10-16-33(17-11-30)45(51)52)57-40(48)32-14-18-34(19-15-32)53-22-5-6-24-55-39(47)28(2)44/h10-11,16-17,20-21,25,29,31-32,34H,1-9,12-15,18-19,22-24,26H2
InChIKeyOMFLGGJSLOUJEZ-UHFFFAOYSA-N
MW813.84 g/mol
LogP8.15
Rot. Bonds21

About (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate

(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate (PubChem CID 58309132) has the molecular formula C42H49F2NO13 and a molecular weight of 813.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate
PubChem CID58309132
Molecular FormulaC42H49F2NO13
Molecular Weight813.84 g/mol
Exact Mass813.32
IUPAC Name(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate
SMILESC=C(F)C(=O)OCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCOC(=O)C(=C)F)CC3)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)CC1
InChIInChI=1S/C42H49F2NO13/c1-27(43)38(46)54-23-4-3-7-29-8-12-31(13-9-29)41(49)58-37-21-20-35(25-36(37)42(50)56-26-30-10-16-33(17-11-30)45(51)52)57-40(48)32-14-18-34(19-15-32)53-22-5-6-24-55-39(47)28(2)44/h10-11,16-17,20-21,25,29,31-32,34H,1-9,12-15,18-19,22-24,26H2
InChIKeyOMFLGGJSLOUJEZ-UHFFFAOYSA-N
XLogP8.15
TPSA183.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.84
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454175
[6-[4-[7-[2-(trifluoromethyl)prop-2-enoyloxy]heptyl]cyclohexanecarbonyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-[8-[2-(trifluoromethyl)prop-2-enoyloxy]octyl]cyclohexane-1-carboxylate
CID 59601898
4-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxy-3-prop-1-en-2-yloxycarbonylphenoxy]carbonylcyclohexanecarbonyl]oxy-2-prop-1-en-2-yloxycarbonylphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339413
bis[4-(4-butylcyclohexanecarbonyl)oxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate;bis[4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-pentylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-4-(4-propylcyclohexanecarbonyl)oxyphenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[4-(4-pentylcyclohexanecarbonyl)oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenyl] piperazine-1,4-dicarboxylate
CID 165103831
(4-nitrophenyl)methyl 5-(4-heptoxybenzoyl)oxy-2-hydroxybenzoate
CID 43833866
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
[3-(4-prop-2-enoyloxybutanoyloxy)-4-[4-(4-prop-2-enoyloxybutyl)cyclohexanecarbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutyl)cyclohexane-1-carboxylate
CID 59702746
4-prop-2-enoyloxybutyl 2,4-bis[[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy]benzoate
CID 122664126
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate?
The IUPAC name of (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate (CID 58309132) is (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate is C=C(F)C(=O)OCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(CCCCOC(=O)C(=C)F)CC3)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate?
The InChIKey is OMFLGGJSLOUJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2NO13/c1-27(43)38(46)54-23-4-3-7-29-8-12-31(13-9-29)41(49)58-37-21-20-35(25-36(37)42(50)56-26-30-10-16-33(17-11-30)45(51)52)57-40(48)32-14-18-34(19-15-32)53-22-5-6-24-55-39(47)28(2)44/h10-11,16-17,20-21,25,29,31-32,34H,1-9,12-15,18-19,22-24,26H2.
What are the key properties of (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate?
(4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate has a molecular weight of 813.84 g/mol, XLogP of 8.15, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]cyclohexanecarbonyl]oxy-2-[4-[4-(2-fluoroprop-2-enoyloxy)butyl]cyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 58309132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).