[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate

C35H33ClN2O4 — CID 88640787

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C=C(C#N)C#N)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C35H33ClN2O4/c1-2-3-4-5-24-6-10-27(11-7-24)28-12-14-29(15-13-28)34(39)42-31-18-19-32(33(36)21-31)35(40)41-30-16-8-25(9-17-30)20-26(22-37)23-38/h8-9,12-21,24,27H,2-7,10-11H2,1H3
InChIKeyXYODSSJAZORWTO-UHFFFAOYSA-N
MW581.11 g/mol
LogP9.06
Rot. Bonds10

About [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate

[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate (PubChem CID 88640787) has the molecular formula C35H33ClN2O4 and a molecular weight of 581.11 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate
PubChem CID88640787
Molecular FormulaC35H33ClN2O4
Molecular Weight581.11 g/mol
Exact Mass580.21
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C=C(C#N)C#N)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C35H33ClN2O4/c1-2-3-4-5-24-6-10-27(11-7-24)28-12-14-29(15-13-28)34(39)42-31-18-19-32(33(36)21-31)35(40)41-30-16-8-25(9-17-30)20-26(22-37)23-38/h8-9,12-21,24,27H,2-7,10-11H2,1H3
InChIKeyXYODSSJAZORWTO-UHFFFAOYSA-N
XLogP9.06
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.11
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-propylcyclohexyl)phenyl] 2,4-dichlorobenzoate
CID 70521539
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate (CID 88640787) is [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C(=O)Oc4ccc(C=C(C#N)C#N)cc4)c(Cl)c3)cc2)CC1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate?
The InChIKey is XYODSSJAZORWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O4/c1-2-3-4-5-24-6-10-27(11-7-24)28-12-14-29(15-13-28)34(39)42-31-18-19-32(33(36)21-31)35(40)41-30-16-8-25(9-17-30)20-26(22-37)23-38/h8-9,12-21,24,27H,2-7,10-11H2,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate?
[4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate has a molecular weight of 581.11 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 2-chloro-4-[4-(4-pentylcyclohexyl)benzoyl]oxybenzoate is sourced from PubChem (CID 88640787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).