[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate

C24H22ClNO3 — CID 19181144

IUPAC[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-24(2,3)18-8-4-17(5-9-18)23(28)29-21-14-6-16(7-15-21)22(27)26-20-12-10-19(25)11-13-20/h4-15H,1-3H3,(H,26,27)
InChIKeyYNLBNFLIHKPFKY-UHFFFAOYSA-N
MW407.90 g/mol
LogP6.11
Rot. Bonds4

About [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate

[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate (PubChem CID 19181144) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
PubChem CID19181144
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C24H22ClNO3/c1-24(2,3)18-8-4-17(5-9-18)23(28)29-21-14-6-16(7-15-21)22(27)26-20-12-10-19(25)11-13-20/h4-15H,1-3H3,(H,26,27)
InChIKeyYNLBNFLIHKPFKY-UHFFFAOYSA-N
XLogP6.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
O-[4-[(4-chlorophenyl)carbamoyl]phenyl] N-(4-chlorophenyl)carbamothioate
CID 4623956
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
(4-benzamidophenyl) benzoate
CID 569583
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
[4-[(4-aminophenyl)carbamoyl]phenyl] acetate;N-(4-aminophenyl)-4-chlorobenzamide
CID 70189284
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate (CID 19181144) is [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is YNLBNFLIHKPFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-24(2,3)18-8-4-17(5-9-18)23(28)29-21-14-6-16(7-15-21)22(27)26-20-12-10-19(25)11-13-20/h4-15H,1-3H3,(H,26,27).
What are the key properties of [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate?
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 407.90 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 19181144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).