5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid

C34H25F4NO3 — CID 123852284

IUPAC5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
SMILESC=C1CC=C2C(=CC1OCc1cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c(C(F)(F)F)cc1F)CC1C(C(=O)O)C21
InChIInChI=1S/C34H25F4NO3/c1-18-2-11-25-23(12-27-31(25)32(27)33(40)41)14-30(18)42-17-24-13-26(28(15-29(24)35)34(36,37)38)22-9-7-21(8-10-22)20-5-3-19(16-39)4-6-20/h3-11,13-15,27,30-32H,1-2,12,17H2,(H,40,41)
InChIKeyOTAVFAFIHXJIHO-UHFFFAOYSA-N
MW571.57 g/mol
LogP8.10
Rot. Bonds6

About 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid

5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid (PubChem CID 123852284) has the molecular formula C34H25F4NO3 and a molecular weight of 571.57 g/mol. Its IUPAC name is 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
PubChem CID123852284
Molecular FormulaC34H25F4NO3
Molecular Weight571.57 g/mol
Exact Mass571.18
IUPAC Name5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
SMILESC=C1CC=C2C(=CC1OCc1cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c(C(F)(F)F)cc1F)CC1C(C(=O)O)C21
InChIInChI=1S/C34H25F4NO3/c1-18-2-11-25-23(12-27-31(25)32(27)33(40)41)14-30(18)42-17-24-13-26(28(15-29(24)35)34(36,37)38)22-9-7-21(8-10-22)20-5-3-19(16-39)4-6-20/h3-11,13-15,27,30-32H,1-2,12,17H2,(H,40,41)
InChIKeyOTAVFAFIHXJIHO-UHFFFAOYSA-N
XLogP8.10
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid with MolForge

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Related Compounds

(1S,1aS,7aR)-5-[[5-[3,5-difluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid
CID 139354965
[5-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulen-1-yl]methanol
CID 123840673
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
CID 166804485
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
4-[5-methyl-4-(2-methylsulfanylethyl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 173202854
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
4-(4-cyanophenyl)-8-fluoro-2H-chromene-6-carboxylic acid
CID 58407009
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 163469939
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
5-fluoro-4-(hydroxymethyl)-2-(trifluoromethyl)benzonitrile
CID 131583247
5-(4-cyanophenyl)-2-fluorobenzoic acid
CID 53225083

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The IUPAC name of 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid (CID 123852284) is 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid.
What is the SMILES notation for 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The canonical SMILES for 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid is C=C1CC=C2C(=CC1OCc1cc(-c3ccc(-c4ccc(C#N)cc4)cc3)c(C(F)(F)F)cc1F)CC1C(C(=O)O)C21.
What is the InChIKey of 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
The InChIKey is OTAVFAFIHXJIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F4NO3/c1-18-2-11-25-23(12-27-31(25)32(27)33(40)41)14-30(18)42-17-24-13-26(28(15-29(24)35)34(36,37)38)22-9-7-21(8-10-22)20-5-3-19(16-39)4-6-20/h3-11,13-15,27,30-32H,1-2,12,17H2,(H,40,41).
What are the key properties of 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid?
5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid has a molecular weight of 571.57 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(4-cyanophenyl)phenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-4-methylidene-1,1a,3,5,7,7a-hexahydrocyclopropa[a]azulene-1-carboxylic acid is sourced from PubChem (CID 123852284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).