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

C16H12ClNO3 — CID 774613

IUPAC(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12ClNO3/c17-13-7-5-12(6-8-13)16(21)18-14-3-1-2-11(10-14)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+
InChIKeyWRSQBHLTGLFCSJ-RUDMXATFSA-N
MW301.73 g/mol
LogP3.69
Rot. Bonds4

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

(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 774613) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid
PubChem CID774613
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H12ClNO3/c17-13-7-5-12(6-8-13)16(21)18-14-3-1-2-11(10-14)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+
InChIKeyWRSQBHLTGLFCSJ-RUDMXATFSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid (CID 774613) is (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is WRSQBHLTGLFCSJ-RUDMXATFSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-13-7-5-12(6-8-13)16(21)18-14-3-1-2-11(10-14)4-9-15(19)20/h1-10H,(H,18,21)(H,19,20)/b9-4+.
What are the key properties of (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 774613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).