[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate

C23H19Cl2NO3 — CID 2071959

IUPAC[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2NO3/c1-14(2)15-3-5-17(6-4-15)23(28)29-19-10-7-16(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h3-14H,1-2H3,(H,26,27)
InChIKeyNWTPCVVSQRHMMR-UHFFFAOYSA-N
MW428.32 g/mol
LogP6.59
Rot. Bonds5

About [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate

[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate (PubChem CID 2071959) has the molecular formula C23H19Cl2NO3 and a molecular weight of 428.32 g/mol. Its IUPAC name is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate
PubChem CID2071959
Molecular FormulaC23H19Cl2NO3
Molecular Weight428.32 g/mol
Exact Mass427.07
IUPAC Name[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2NO3/c1-14(2)15-3-5-17(6-4-15)23(28)29-19-10-7-16(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h3-14H,1-2H3,(H,26,27)
InChIKeyNWTPCVVSQRHMMR-UHFFFAOYSA-N
XLogP6.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.59
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

N-(2,5-dichlorophenyl)-4-(difluoromethoxy)benzamide
CID 4846901
2-methylpropyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
CID 4064798
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19181724
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593
5-chloro-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45433715
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(4-propan-2-ylphenyl) 3,5-diacetamidobenzoate
CID 78776038
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
benzyl 2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]propanoate
CID 4066862
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207806
4-carbamothioyl-N-(2,5-dichlorophenyl)benzamide
CID 29037968

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate?
The IUPAC name of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate (CID 2071959) is [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1.
What is the InChIKey of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate?
The InChIKey is NWTPCVVSQRHMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO3/c1-14(2)15-3-5-17(6-4-15)23(28)29-19-10-7-16(8-11-19)22(27)26-21-13-18(24)9-12-20(21)25/h3-14H,1-2H3,(H,26,27).
What are the key properties of [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate?
[4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate has a molecular weight of 428.32 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dichlorophenyl)carbamoyl]phenyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 2071959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).