2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid

C17H15NO3 — CID 12818891

IUPAC2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c19-16(10-9-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)12-17(20)21/h1-11H,12H2,(H,18,19)(H,20,21)/b10-9+
InChIKeyAXWYKEFEKWRZPQ-MDZDMXLPSA-N
MW281.31 g/mol
LogP2.97
Rot. Bonds5

About 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid

2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid (PubChem CID 12818891) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
PubChem CID12818891
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H15NO3/c19-16(10-9-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)12-17(20)21/h1-11H,12H2,(H,18,19)(H,20,21)/b10-9+
InChIKeyAXWYKEFEKWRZPQ-MDZDMXLPSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.97
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-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
(E)-3-phenyl-N-[3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 10830868
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-3-phenyl-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5348189
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
2-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]phenyl]acetic acid
CID 12818880
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 26736487
(E)-N-[3-(2-anilino-2-oxoethoxy)phenyl]-3-phenylprop-2-enamide
CID 52700184

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid (CID 12818891) is 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid?
The InChIKey is AXWYKEFEKWRZPQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(10-9-13-5-2-1-3-6-13)18-15-8-4-7-14(11-15)12-17(20)21/h1-11H,12H2,(H,18,19)(H,20,21)/b10-9+.
What are the key properties of 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid?
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 12818891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).