[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate

C16H13BrClNO3 — CID 2993801

IUPAC[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H13BrClNO3/c1-2-15(20)22-12-6-3-10(4-7-12)16(21)19-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H,19,21)
InChIKeySGXGKMHEBVXPLB-UHFFFAOYSA-N
MW382.64 g/mol
LogP4.67
Rot. Bonds4

About [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate

[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate (PubChem CID 2993801) has the molecular formula C16H13BrClNO3 and a molecular weight of 382.64 g/mol. Its IUPAC name is [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate
PubChem CID2993801
Molecular FormulaC16H13BrClNO3
Molecular Weight382.64 g/mol
Exact Mass380.98
IUPAC Name[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H13BrClNO3/c1-2-15(20)22-12-6-3-10(4-7-12)16(21)19-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H,19,21)
InChIKeySGXGKMHEBVXPLB-UHFFFAOYSA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.64
LogP ≤ 54.67
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-(4-bromo-2-chlorophenyl)-4-propoxybenzamide
CID 8863043
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
CID 17359120
[4-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
N-(4-bromo-2-chlorophenyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24586847
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
CID 54689227
4-bromo-N-(2-chloro-4-hydroxyphenyl)benzamide
CID 64786775
4-bromo-N-(2-chloro-4-iodophenyl)benzamide
CID 47183104
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693
N-(4-bromo-2-chlorophenyl)-4-chloro-3-methylsulfonylbenzamide
CID 26239627

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate (CID 2993801) is [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate?
The InChIKey is SGXGKMHEBVXPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO3/c1-2-15(20)22-12-6-3-10(4-7-12)16(21)19-14-8-5-11(17)9-13(14)18/h3-9H,2H2,1H3,(H,19,21).
What are the key properties of [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate?
[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate has a molecular weight of 382.64 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 2993801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).