[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate

C32H28O4 — CID 20724277

IUPAC[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
SMILESO=C(OC1CCC(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28O4/c33-31(27-13-11-25(12-14-27)23-7-3-1-4-8-23)36-30-21-17-28(18-22-30)32(34)35-29-19-15-26(16-20-29)24-9-5-2-6-10-24/h1-16,19-20,28,30H,17-18,21-22H2
InChIKeyKBPJGAFYOYGDLQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.34
Rot. Bonds6

About [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate

[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate (PubChem CID 20724277) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
PubChem CID20724277
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Name[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
SMILESO=C(OC1CCC(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H28O4/c33-31(27-13-11-25(12-14-27)23-7-3-1-4-8-23)36-30-21-17-28(18-22-30)32(34)35-29-19-15-26(16-20-29)24-9-5-2-6-10-24/h1-16,19-20,28,30H,17-18,21-22H2
InChIKeyKBPJGAFYOYGDLQ-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(4-phenylphenyl) cyclopentanecarboxylate
CID 1234522
(4-aminooxycarbonylcyclohexyl) 4-(4-carbamoyloxycyclohexanecarbonyl)oxybenzoate
CID 163769646
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(2-phenylphenyl) cyclopropanecarboxylate
CID 91695306
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
(4-cyclohexyloxycarbonylcyclohexyl) 4-(2-phenylethynyl)benzoate
CID 20724292
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate?
The IUPAC name of [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate (CID 20724277) is [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate.
What is the SMILES notation for [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate?
The canonical SMILES for [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate is O=C(OC1CCC(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate?
The InChIKey is KBPJGAFYOYGDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4/c33-31(27-13-11-25(12-14-27)23-7-3-1-4-8-23)36-30-21-17-28(18-22-30)32(34)35-29-19-15-26(16-20-29)24-9-5-2-6-10-24/h1-16,19-20,28,30H,17-18,21-22H2.
What are the key properties of [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate?
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate has a molecular weight of 476.57 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate is sourced from PubChem (CID 20724277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).