(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid

C12H13NO3 — CID 22113252

IUPAC(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCNC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-2-13-12(16)10-6-3-9(4-7-10)5-8-11(14)15/h3-8H,2H2,1H3,(H,13,16)(H,14,15)/b8-5+
InChIKeyHYVVDSPHFCYUSG-VMPITWQZSA-N
MW219.24 g/mol
LogP1.53
Rot. Bonds4

About (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 22113252) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID22113252
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCNC(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-2-13-12(16)10-6-3-9(4-7-10)5-8-11(14)15/h3-8H,2H2,1H3,(H,13,16)(H,14,15)/b8-5+
InChIKeyHYVVDSPHFCYUSG-VMPITWQZSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4-[4-(ethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
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(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
3-(4-ethoxycarbothioylphenyl)prop-2-enoic acid
CID 175386431
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
N-ethylbenzamide
CID 160772566
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylbenzamide
CID 17234449
3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907016
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76994692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid (CID 22113252) is (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid is CCNC(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is HYVVDSPHFCYUSG-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-13-12(16)10-6-3-9(4-7-10)5-8-11(14)15/h3-8H,2H2,1H3,(H,13,16)(H,14,15)/b8-5+.
What are the key properties of (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22113252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).