(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate

C12H12NO4- — CID 7452463

IUPAC(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(NC(C)=O)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(14)13-10-4-5-11(17-2)9(7-10)3-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1/b6-3+
InChIKeyQIBUXMXHBORPAK-ZZXKWVIFSA-M
MW234.23 g/mol
LogP0.42
Rot. Bonds4

About (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate

(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate (PubChem CID 7452463) has the molecular formula C12H12NO4- and a molecular weight of 234.23 g/mol. Its IUPAC name is (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate
PubChem CID7452463
Molecular FormulaC12H12NO4-
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(NC(C)=O)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C12H13NO4/c1-8(14)13-10-4-5-11(17-2)9(7-10)3-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1/b6-3+
InChIKeyQIBUXMXHBORPAK-ZZXKWVIFSA-M
XLogP0.42
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-[(E)-5-oxohex-1-enyl]phenyl]acetamide
CID 98017113
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 26243278
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034
N-[4-(3-formyl-4-methoxyphenyl)phenyl]acetamide
CID 58902871
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 55515246
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 2590710
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289124
N-[3-(hydroxymethyl)-4-methoxyphenyl]acetamide
CID 82469130

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate (CID 7452463) is (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate is COc1ccc(NC(C)=O)cc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate?
The InChIKey is QIBUXMXHBORPAK-ZZXKWVIFSA-M. The full InChI is InChI=1S/C12H13NO4/c1-8(14)13-10-4-5-11(17-2)9(7-10)3-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/p-1/b6-3+.
What are the key properties of (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate?
(E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate has a molecular weight of 234.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-acetamido-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7452463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).