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

C18H17NO4 — CID 91030001

IUPAC3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c1-13(20)19-17(11-18(21)22)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyZWWXOXGSYLYMEH-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds6

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

3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 91030001) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID91030001
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCC(=O)NC(=CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO4/c1-13(20)19-17(11-18(21)22)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyZWWXOXGSYLYMEH-UHFFFAOYSA-N
XLogP2.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
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

3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
acetamido 4-phenylmethoxybenzoate
CID 174287466
4-phenylmethoxybenzoic acid
CID 68896574
N-methyl-4-phenylmethoxybenzamide
CID 2996745
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
4-phenylmethoxybenzoyl fluoride
CID 154719359
1-(3-methylbut-2-en-2-yl)-4-phenylmethoxybenzene
CID 174702453
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
N-(4-acetylphenyl)-N'-(4-phenylmethoxyphenyl)oxamide
CID 108987469
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid (CID 91030001) is 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is CC(=O)NC(=CC(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is ZWWXOXGSYLYMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13(20)19-17(11-18(21)22)15-7-9-16(10-8-15)23-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid?
3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 91030001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).