(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid

C23H22F3NO4 — CID 135304436

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H22F3NO4/c1-15(2)6-7-16-10-17(8-9-21(28)29)12-19(11-16)22(30)27-14-18-4-3-5-20(13-18)31-23(24,25)26/h3-6,8-13H,7,14H2,1-2H3,(H,27,30)(H,28,29)/b9-8+
InChIKeyXZRIDRASPFEZIN-CMDGGOBGSA-N
MW433.43 g/mol
LogP5.12
Rot. Bonds8

About (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 135304436) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID135304436
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C23H22F3NO4/c1-15(2)6-7-16-10-17(8-9-21(28)29)12-19(11-16)22(30)27-14-18-4-3-5-20(13-18)31-23(24,25)26/h3-6,8-13H,7,14H2,1-2H3,(H,27,30)(H,28,29)/b9-8+
InChIKeyXZRIDRASPFEZIN-CMDGGOBGSA-N
XLogP5.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
CID 11711595
N-(4-methoxyphenethyl)benzamide
CID 3083797
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427
3-[4-(3,5-Difluorophenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10368531
4-methoxy-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 137363359
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
N-(4-methoxybenzyl)-3-methylbenzamide
CID 710446
(2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 129520967
N1,N3-bis(3-methoxybenzyl)isophthalamide
CID 10111838
N-[2-(cyclohexen-1-yl)ethyl]-3-methoxybenzamide
CID 841008
2-(4-Methoxy-3-(4-(trifluoromethyl)benzylcarbamoyl)benzyl)butanoic acid
CID 9822766

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid (CID 135304436) is (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is XZRIDRASPFEZIN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-15(2)6-7-16-10-17(8-9-21(28)29)12-19(11-16)22(30)27-14-18-4-3-5-20(13-18)31-23(24,25)26/h3-6,8-13H,7,14H2,1-2H3,(H,27,30)(H,28,29)/b9-8+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).