2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid

C17H15NO4 — CID 171137645

IUPAC2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO4/c1-12(19)18-16(17(20)21)11-13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21)
InChIKeyAHLMDLCWHKIRMQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.04
Rot. Bonds5

About 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid

2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid (PubChem CID 171137645) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
PubChem CID171137645
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO4/c1-12(19)18-16(17(20)21)11-13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21)
InChIKeyAHLMDLCWHKIRMQ-UHFFFAOYSA-N
XLogP3.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 22148195
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
(E)-2-benzamido-3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148719
(Z)-2-acetamido-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 54848318
(E)-2-acetamido-3-[4-(difluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 104830856
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
2-acetamido-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768066
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-(pentanoylamino)prop-2-enoic acid
CID 22148208
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid (CID 171137645) is 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid is CC(=O)NC(=Cc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid?
The InChIKey is AHLMDLCWHKIRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-12(19)18-16(17(20)21)11-13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid?
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 171137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).