(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid

C14H17NO4 — CID 143125491

IUPAC(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid
SMILESCCc1cc(NC(C)=O)c(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C14H17NO4/c1-4-10-7-12(15-9(2)16)11(5-6-14(17)18)8-13(10)19-3/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyRUUUXYBKASIYAF-AATRIKPKSA-N
MW263.29 g/mol
LogP2.31
Rot. Bonds5

About (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid

(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 143125491) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid
PubChem CID143125491
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid
SMILESCCc1cc(NC(C)=O)c(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C14H17NO4/c1-4-10-7-12(15-9(2)16)11(5-6-14(17)18)8-13(10)19-3/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyRUUUXYBKASIYAF-AATRIKPKSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.31
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)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
CID 67215978
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
ethyl 3-[2,4-diacetamido-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749559
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid (CID 143125491) is (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid is CCc1cc(NC(C)=O)c(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is RUUUXYBKASIYAF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-10-7-12(15-9(2)16)11(5-6-14(17)18)8-13(10)19-3/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid?
(E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-acetamido-4-ethyl-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 143125491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).