2-(3-phenylprop-2-enoylamino)benzoate

C16H12NO3- — CID 6935692

IUPAC2-(3-phenylprop-2-enoylamino)benzoate
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H13NO3/c18-15(11-10-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-11H,(H,17,18)(H,19,20)/p-1
InChIKeyGMEKUFJCKPYDAH-UHFFFAOYSA-M
MW266.28 g/mol
LogP1.70
Rot. Bonds4

About 2-(3-phenylprop-2-enoylamino)benzoate

2-(3-phenylprop-2-enoylamino)benzoate (PubChem CID 6935692) has the molecular formula C16H12NO3- and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoylamino)benzoate.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoylamino)benzoate
PubChem CID6935692
Molecular FormulaC16H12NO3-
Molecular Weight266.28 g/mol
Exact Mass266.08
IUPAC Name2-(3-phenylprop-2-enoylamino)benzoate
SMILESO=C(C=Cc1ccccc1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C16H13NO3/c18-15(11-10-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-11H,(H,17,18)(H,19,20)/p-1
InChIKeyGMEKUFJCKPYDAH-UHFFFAOYSA-M
XLogP1.70
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
3-phenyl-N-[5-(3-phenylprop-2-enoylamino)naphthalen-1-yl]prop-2-enamide
CID 3507012
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
(E)-N-[2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]-3-phenylprop-2-enamide
CID 10617276
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
4-[[2-(3-phenylprop-2-enoylamino)benzoyl]amino]benzoic acid
CID 1230925
(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
CID 126006435
ethane;(E)-N-(2-methylphenyl)-3-phenylprop-2-enamide
CID 91574735
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
N-[2,4-dihydroxy-5-(3-phenylprop-2-enoylamino)phenyl]-3-phenylprop-2-enamide
CID 154425563
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoylamino)benzoate?
The IUPAC name of 2-(3-phenylprop-2-enoylamino)benzoate (CID 6935692) is 2-(3-phenylprop-2-enoylamino)benzoate.
What is the SMILES notation for 2-(3-phenylprop-2-enoylamino)benzoate?
The canonical SMILES for 2-(3-phenylprop-2-enoylamino)benzoate is O=C(C=Cc1ccccc1)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-(3-phenylprop-2-enoylamino)benzoate?
The InChIKey is GMEKUFJCKPYDAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO3/c18-15(11-10-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-11H,(H,17,18)(H,19,20)/p-1.
What are the key properties of 2-(3-phenylprop-2-enoylamino)benzoate?
2-(3-phenylprop-2-enoylamino)benzoate has a molecular weight of 266.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoylamino)benzoate is sourced from PubChem (CID 6935692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).