[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate

C28H29NO5 — CID 91711197

IUPAC[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate
SMILESCCCCCc1ccc(N(C)C(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-4-5-6-7-21-8-14-24(15-9-21)29(3)27(31)22-10-16-26(17-11-22)34-28(32)23-12-18-25(19-13-23)33-20(2)30/h8-19H,4-7H2,1-3H3
InChIKeyGUXFTZYMAMBCSV-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.84
Rot. Bonds9

About [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate

[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate (PubChem CID 91711197) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate.

Molecular Properties

Compound Name[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate
PubChem CID91711197
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate
SMILESCCCCCc1ccc(N(C)C(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-4-5-6-7-21-8-14-24(15-9-21)29(3)27(31)22-10-16-26(17-11-22)34-28(32)23-12-18-25(19-13-23)33-20(2)30/h8-19H,4-7H2,1-3H3
InChIKeyGUXFTZYMAMBCSV-UHFFFAOYSA-N
XLogP5.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decylphenyl) acetate
CID 57064765
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate?
The IUPAC name of [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate (CID 91711197) is [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate.
What is the SMILES notation for [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate?
The canonical SMILES for [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate is CCCCCc1ccc(N(C)C(=O)c2ccc(OC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate?
The InChIKey is GUXFTZYMAMBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-5-6-7-21-8-14-24(15-9-21)29(3)27(31)22-10-16-26(17-11-22)34-28(32)23-12-18-25(19-13-23)33-20(2)30/h8-19H,4-7H2,1-3H3.
What are the key properties of [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate?
[4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate has a molecular weight of 459.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-pentylphenyl)carbamoyl]phenyl] 4-acetyloxybenzoate is sourced from PubChem (CID 91711197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).