[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C32H37NO3 — CID 67687340

IUPAC[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)NC)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H37NO3/c1-3-4-5-6-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-17-29(18-16-27)32(35)36-30-21-19-28(20-22-30)31(34)33-2/h11-24H,3-10H2,1-2H3,(H,33,34)
InChIKeyHZWFGAUFDJQIDU-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.79
Rot. Bonds9

About [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 67687340) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID67687340
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)NC)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H37NO3/c1-3-4-5-6-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-17-29(18-16-27)32(35)36-30-21-19-28(20-22-30)31(34)33-2/h11-24H,3-10H2,1-2H3,(H,33,34)
InChIKeyHZWFGAUFDJQIDU-UHFFFAOYSA-N
XLogP7.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(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
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775

Frequently Asked Questions

What is the IUPAC name of [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 67687340) is [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)NC)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is HZWFGAUFDJQIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-3-4-5-6-23-7-9-24(10-8-23)25-11-13-26(14-12-25)27-15-17-29(18-16-27)32(35)36-30-21-19-28(20-22-30)31(34)33-2/h11-24H,3-10H2,1-2H3,(H,33,34).
What are the key properties of [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 483.65 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 67687340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).