2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C36H30F3NO4 — CID 122641984

IUPAC2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H30F3NO4/c1-23(2)31-21-34(40-27-15-17-29(18-16-27)44-28-8-4-3-5-9-28)33(35(41)42)20-32(31)25-13-11-24(12-14-25)22-43-30-10-6-7-26(19-30)36(37,38)39/h3-21,23,40H,22H2,1-2H3,(H,41,42)
InChIKeyXZEXKYOJFBIAGU-UHFFFAOYSA-N
MW597.63 g/mol
LogP10.31
Rot. Bonds10

About 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122641984) has the molecular formula C36H30F3NO4 and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID122641984
Molecular FormulaC36H30F3NO4
Molecular Weight597.63 g/mol
Exact Mass597.21
IUPAC Name2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H30F3NO4/c1-23(2)31-21-34(40-27-15-17-29(18-16-27)44-28-8-4-3-5-9-28)33(35(41)42)20-32(31)25-13-11-24(12-14-25)22-43-30-10-6-7-26(19-30)36(37,38)39/h3-21,23,40H,22H2,1-2H3,(H,41,42)
InChIKeyXZEXKYOJFBIAGU-UHFFFAOYSA-N
XLogP10.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641910
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
CID 122634021
methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 122622653
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
CID 145175045
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
CID 122633918
2-(naphthalen-2-ylamino)-5-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 145174974
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
CID 172637981
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
CID 122634065
4-fluoro-2-(3-phenylmethoxyanilino)benzoic acid
CID 169410438
3-methyl-N-(4-phenoxyphenyl)-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 3688327

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122641984) is 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is CC(C)c1cc(Nc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is XZEXKYOJFBIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3NO4/c1-23(2)31-21-34(40-27-15-17-29(18-16-27)44-28-8-4-3-5-9-28)33(35(41)42)20-32(31)25-13-11-24(12-14-25)22-43-30-10-6-7-26(19-30)36(37,38)39/h3-21,23,40H,22H2,1-2H3,(H,41,42).
What are the key properties of 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 597.63 g/mol, XLogP of 10.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122641984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).