3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester

C18H17NO3 — CID 10494076

IUPAC2-phenylethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESC1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=CC=C2)C(=O)N
InChIInChI=1S/C18H17NO3/c19-18(21)16-8-4-7-15(13-16)9-10-17(20)22-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H2,19,21)/b10-9+
InChIKeyFTWFKWLZWCAHHH-MDZDMXLPSA-N
MW295.30 g/mol
LogP3.00
Rot. Bonds7

About 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester

3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester (PubChem CID 10494076) has the molecular formula C18H17NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester
PubChem CID10494076
Molecular FormulaC18H17NO3
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-phenylethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESC1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=CC=C2)C(=O)N
InChIInChI=1S/C18H17NO3/c19-18(21)16-8-4-7-15(13-16)9-10-17(20)22-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H2,19,21)/b10-9+
InChIKeyFTWFKWLZWCAHHH-MDZDMXLPSA-N
XLogP3.00
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity399

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(4-methylbenzyl)oxy]benzamide
CID 19582487
3-(3-Carbamoyl-phenyl)-acrylic acid benzyl ester
CID 10540769
Benzyl 4-(aminomethyl)benzoate
CID 11356901
3-(3-Carbamoyl-phenyl)-acrylic acid methyl ester
CID 10130452
3-(5-Carbamoyl-2-methyl-phenyl)-acrylic acid ethyl ester
CID 10489808
3-(3-Carbamoyl-phenyl)-acrylic acid ethyl ester
CID 10632653
3-(3-Carbamoyl-5-hydroxymethyl-phenyl)-acrylic acid ethyl ester
CID 10848214
3-(3-Aminocarbonylphenyl)benzoic acid
CID 53218346
Methyl 3-(2-(methyl(phenylmethyl)amino)ethyl)benzoate
CID 39989
Benzoic acid, 3-(aminocarbonyl)-, methyl ester
CID 184711
(4-Carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 27355692
3-Phenylpropyl 4-(aminomethyl)benzoate
CID 44365668

Frequently Asked Questions

What is the IUPAC name of 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester?
The IUPAC name of 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester (CID 10494076) is 2-phenylethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.
What is the SMILES notation for 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester?
The canonical SMILES for 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester is C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=CC=C2)C(=O)N.
What is the InChIKey of 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester?
The InChIKey is FTWFKWLZWCAHHH-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17NO3/c19-18(21)16-8-4-7-15(13-16)9-10-17(20)22-12-11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H2,19,21)/b10-9+.
What are the key properties of 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester?
3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester has a molecular weight of 295.30 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-Carbamoyl-phenyl)-acrylic acid phenethyl ester is sourced from PubChem (CID 10494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).