bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

C36H38Cl2O12 — CID 23529953

IUPACbis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCCCCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C36H38Cl2O12/c1-3-31(39)45-17-5-7-19-47-33(41)25-13-15-29(27(37)21-25)49-35(43)23-9-11-24(12-10-23)36(44)50-30-16-14-26(22-28(30)38)34(42)48-20-8-6-18-46-32(40)4-2/h3-4,13-16,21-24H,1-2,5-12,17-20H2
InChIKeyNDNVDNMNNYTLMX-UHFFFAOYSA-N
MW733.59 g/mol
LogP6.64
Rot. Bonds18

About bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 23529953) has the molecular formula C36H38Cl2O12 and a molecular weight of 733.59 g/mol. Its IUPAC name is bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID23529953
Molecular FormulaC36H38Cl2O12
Molecular Weight733.59 g/mol
Exact Mass732.17
IUPAC Namebis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCCCCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C36H38Cl2O12/c1-3-31(39)45-17-5-7-19-47-33(41)25-13-15-29(27(37)21-25)49-35(43)23-9-11-24(12-10-23)36(44)50-30-16-14-26(22-28(30)38)34(42)48-20-8-6-18-46-32(40)4-2/h3-4,13-16,21-24H,1-2,5-12,17-20H2
InChIKeyNDNVDNMNNYTLMX-UHFFFAOYSA-N
XLogP6.64
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
bis[2-chloro-4-(2-prop-2-enoyloxyethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529952
4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
[3-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] cyclohexanecarboxylate
CID 89122384
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877
4-(4-ethylcyclohexyl)cyclohexane-1-carbonyl chloride;4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate;4-prop-2-enoyloxybutyl 4-hydroxy-3-methoxybenzoate
CID 159463425
2-prop-2-enoyloxyethyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methoxybenzoate
CID 122664110
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
CID 58722618
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529941
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
CID 58887314
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
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702

Frequently Asked Questions

What is the IUPAC name of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 23529953) is bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C(=O)OCCCCOC(=O)C=C)cc3Cl)CC2)c(Cl)c1.
What is the InChIKey of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is NDNVDNMNNYTLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2O12/c1-3-31(39)45-17-5-7-19-47-33(41)25-13-15-29(27(37)21-25)49-35(43)23-9-11-24(12-10-23)36(44)50-30-16-14-26(22-28(30)38)34(42)48-20-8-6-18-46-32(40)4-2/h3-4,13-16,21-24H,1-2,5-12,17-20H2.
What are the key properties of bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 733.59 g/mol, XLogP of 6.64, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 23529953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).