(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid

C13H15NO4 — CID 70408340

IUPAC(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)ccc1NC(C)=O
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)6-10-4-5-11(14-9(2)15)12(7-10)18-3/h4-7H,1-3H3,(H,14,15)(H,16,17)/b8-6+
InChIKeyQMEKCJZOVMTLFW-SOFGYWHQSA-N
MW249.27 g/mol
LogP2.14
Rot. Bonds4

About (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid

(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 70408340) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID70408340
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)ccc1NC(C)=O
InChIInChI=1S/C13H15NO4/c1-8(13(16)17)6-10-4-5-11(14-9(2)15)12(7-10)18-3/h4-7H,1-3H3,(H,14,15)(H,16,17)/b8-6+
InChIKeyQMEKCJZOVMTLFW-SOFGYWHQSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.14
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-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
N-(2,4-dimethoxyphenyl)-2-methyl-3-phenylprop-2-enamide
CID 889648
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
N-(4-formamido-2-methoxyphenyl)acetamide
CID 64990664
(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid (CID 70408340) is (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid is COc1cc(/C=C(\C)C(=O)O)ccc1NC(C)=O.
What is the InChIKey of (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is QMEKCJZOVMTLFW-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(13(16)17)6-10-4-5-11(14-9(2)15)12(7-10)18-3/h4-7H,1-3H3,(H,14,15)(H,16,17)/b8-6+.
What are the key properties of (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid?
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 70408340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).