(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C23H24FNO3 — CID 135304517

IUPAC(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1F
InChIInChI=1S/C23H24FNO3/c1-16(2)7-10-19-11-8-17(9-14-23(27)28)15-21(19)25-22(26)13-12-18-5-3-4-6-20(18)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,25,26)(H,27,28)/b14-9+
InChIKeyYRMVCBBTNHSTDS-NTEUORMPSA-N
MW381.45 g/mol
LogP5.00
Rot. Bonds8

About (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304517) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304517
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1F
InChIInChI=1S/C23H24FNO3/c1-16(2)7-10-19-11-8-17(9-14-23(27)28)15-21(19)25-22(26)13-12-18-5-3-4-6-20(18)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,25,26)(H,27,28)/b14-9+
InChIKeyYRMVCBBTNHSTDS-NTEUORMPSA-N
XLogP5.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304517) is (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccccc1F.
What is the InChIKey of (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is YRMVCBBTNHSTDS-NTEUORMPSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-16(2)7-10-19-11-8-17(9-14-23(27)28)15-21(19)25-22(26)13-12-18-5-3-4-6-20(18)24/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,25,26)(H,27,28)/b14-9+.
What are the key properties of (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 381.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(2-fluorophenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).