(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C23H24FNO3 — CID 135304513

IUPAC(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C23H24FNO3/c1-16(2)3-4-18-13-19(7-10-22(26)27)15-20(14-18)23(28)25-12-11-17-5-8-21(24)9-6-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,28)(H,26,27)/b10-7+
InChIKeyLYPFVLPMHOEBJY-JXMROGBWSA-N
MW381.45 g/mol
LogP4.40
Rot. Bonds8

About (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304513) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304513
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C23H24FNO3/c1-16(2)3-4-18-13-19(7-10-22(26)27)15-20(14-18)23(28)25-12-11-17-5-8-21(24)9-6-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,28)(H,26,27)/b10-7+
InChIKeyLYPFVLPMHOEBJY-JXMROGBWSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.40
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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Related Compounds

5-[3,5-bis[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-1-N,3-N-bis[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 10605421
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
N-[2-(4-fluorophenyl)ethyl]-4-formylbenzamide
CID 87952019
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
4-(bromomethyl)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 11131484
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
1-N-butyl-3-N-[2-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051094
(E)-3-[1-[2-(4-fluorophenyl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155181143
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304513) is (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is LYPFVLPMHOEBJY-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-16(2)3-4-18-13-19(7-10-22(26)27)15-20(14-18)23(28)25-12-11-17-5-8-21(24)9-6-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,28)(H,26,27)/b10-7+.
What are the key properties of (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 381.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(4-fluorophenyl)ethylcarbamoyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).