5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

C16H12ClNO3 — CID 23292129

IUPAC5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21)/b9-6+
InChIKeyZARWSCXBLFPQAD-RMKNXTFCSA-N
MW301.73 g/mol
LogP3.69
Rot. Bonds4

About 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid

5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 23292129) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID23292129
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21)/b9-6+
InChIKeyZARWSCXBLFPQAD-RMKNXTFCSA-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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Related Compounds

5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
(E)-N-(2-benzoyl-4-chlorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 6121168
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
5-chloro-2-(3-methylbut-2-enoylamino)benzoic acid
CID 29069723
N-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)prop-2-enamide
CID 4181979

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid (CID 23292129) is 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is ZARWSCXBLFPQAD-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-12-7-8-14(13(10-12)16(20)21)18-15(19)9-6-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,21)/b9-6+.
What are the key properties of 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic 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 5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).