2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid

C18H16FNO3 — CID 68878501

IUPAC2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid
SMILESO=C(O)C(=CCc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-15-9-6-14(7-10-15)12-20-17(21)16(18(22)23)11-8-13-4-2-1-3-5-13/h1-7,9-11H,8,12H2,(H,20,21)(H,22,23)
InChIKeyIRBBAMPMTQWWKN-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.70
Rot. Bonds6

About 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid

2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid (PubChem CID 68878501) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid
PubChem CID68878501
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid
SMILESO=C(O)C(=CCc1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c19-15-9-6-14(7-10-15)12-20-17(21)16(18(22)23)11-8-13-4-2-1-3-5-13/h1-7,9-11H,8,12H2,(H,20,21)(H,22,23)
InChIKeyIRBBAMPMTQWWKN-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-benzyl-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71455608
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-[(4-fluorophenyl)methyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 2201157
N-[(4-fluorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2951597
N'-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]oxamide
CID 2178334
N'-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)oxamide
CID 44996845
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
(2Z)-N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71461034
N-(2-chloroethyl)-N'-[(4-fluorophenyl)methyl]oxamide
CID 108513981
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
N-[(4-fluorophenyl)methyl]-N'-methyl-N'-phenyloxamide
CID 87039327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid (CID 68878501) is 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid is O=C(O)C(=CCc1ccccc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid?
The InChIKey is IRBBAMPMTQWWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c19-15-9-6-14(7-10-15)12-20-17(21)16(18(22)23)11-8-13-4-2-1-3-5-13/h1-7,9-11H,8,12H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid?
2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid has a molecular weight of 313.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylcarbamoyl]-4-phenylbut-2-enoic acid is sourced from PubChem (CID 68878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).