(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid

C16H12BrNO3 — CID 43411616

IUPAC(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrNO3/c17-13-3-1-2-12(10-13)16(21)18-14-7-4-11(5-8-14)6-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-6+
InChIKeyOWRMSWXNLNSLGQ-RMKNXTFCSA-N
MW346.18 g/mol
LogP3.80
Rot. Bonds4

About (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43411616) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID43411616
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C16H12BrNO3/c17-13-3-1-2-12(10-13)16(21)18-14-7-4-11(5-8-14)6-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-6+
InChIKeyOWRMSWXNLNSLGQ-RMKNXTFCSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(3-hydroxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 43654538
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876
(E)-3-[4-[(4-iodobenzoyl)amino]phenyl]prop-2-enoic acid
CID 43411611
3-bromo-N-[4-(hydroxymethyl)phenyl]benzamide
CID 64794650
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-phenylbenzamide
CID 23557298
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-benzamido-N-(3-bromophenyl)benzamide
CID 1304486
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
2-[(3-bromobenzoyl)amino]-N-phenylbenzamide
CID 54790950
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid (CID 43411616) is (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is OWRMSWXNLNSLGQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-13-3-1-2-12(10-13)16(21)18-14-7-4-11(5-8-14)6-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-6+.
What are the key properties of (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-bromobenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43411616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).