4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C33H25Cl2F3N2O2 — CID 162581142

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCC1(C(F)(F)F)C=CC(c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)=CC1
InChIInChI=1S/C33H25Cl2F3N2O2/c1-32(33(36,37)38)16-14-24(15-17-32)23-7-2-21(3-8-23)6-13-30-39-29(27-12-11-26(34)18-28(27)35)20-40(30)19-22-4-9-25(10-5-22)31(41)42/h2-16,18,20H,17,19H2,1H3,(H,41,42)/b13-6+
InChIKeySVSXWDYBBBTFRQ-AWNIVKPZSA-N
MW609.48 g/mol
LogP9.69
Rot. Bonds7

About 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 162581142) has the molecular formula C33H25Cl2F3N2O2 and a molecular weight of 609.48 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID162581142
Molecular FormulaC33H25Cl2F3N2O2
Molecular Weight609.48 g/mol
Exact Mass608.12
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESCC1(C(F)(F)F)C=CC(c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)=CC1
InChIInChI=1S/C33H25Cl2F3N2O2/c1-32(33(36,37)38)16-14-24(15-17-32)23-7-2-21(3-8-23)6-13-30-39-29(27-12-11-26(34)18-28(27)35)20-40(30)19-22-4-9-25(10-5-22)31(41)42/h2-16,18,20H,17,19H2,1H3,(H,41,42)/b13-6+
InChIKeySVSXWDYBBBTFRQ-AWNIVKPZSA-N
XLogP9.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 162581142) is 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is CC1(C(F)(F)F)C=CC(c2ccc(/C=C/c3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)O)cc3)cc2)=CC1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is SVSXWDYBBBTFRQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C33H25Cl2F3N2O2/c1-32(33(36,37)38)16-14-24(15-17-32)23-7-2-21(3-8-23)6-13-30-39-29(27-12-11-26(34)18-28(27)35)20-40(30)19-22-4-9-25(10-5-22)31(41)42/h2-16,18,20H,17,19H2,1H3,(H,41,42)/b13-6+.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 609.48 g/mol, XLogP of 9.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162581142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).