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

C37H30F3NO6 — CID 122634021

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H30F3NO6/c1-23(2)31-20-33(41-35(42)25-13-17-28(18-14-25)46-27-8-4-3-5-9-27)32(36(43)44)21-34(31)47-29-15-11-24(12-16-29)22-45-30-10-6-7-26(19-30)37(38,39)40/h3-21,23H,22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySWFJETJEVIWMIL-UHFFFAOYSA-N
MW641.64 g/mol
LogP9.94
Rot. Bonds11

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

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid (PubChem CID 122634021) has the molecular formula C37H30F3NO6 and a molecular weight of 641.64 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
PubChem CID122634021
Molecular FormulaC37H30F3NO6
Molecular Weight641.64 g/mol
Exact Mass641.20
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H30F3NO6/c1-23(2)31-20-33(41-35(42)25-13-17-28(18-14-25)46-27-8-4-3-5-9-27)32(36(43)44)21-34(31)47-29-15-11-24(12-16-29)22-45-30-10-6-7-26(19-30)37(38,39)40/h3-21,23H,22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeySWFJETJEVIWMIL-UHFFFAOYSA-N
XLogP9.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid with MolForge

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Related Compounds

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[6-[[3-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]methyl]benzoic acid
CID 122633918
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[[5-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]oxy]benzoic acid
CID 122634047
N-[2-methyl-5-propan-2-yl-4-[3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenyl]-4-phenoxybenzamide
CID 145175045
2-(4-phenoxyanilino)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641984
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]benzoic acid
CID 122634065
2-[4-(4-fluorophenoxy)anilino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 122641910
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide
CID 2288753
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
methyl 2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
CID 122622653
4-phenylmethoxy-N'-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 55343538
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[3-(trifluoromethyl)phenoxy]methyl]benzamide
CID 172898191
N-[3-(phenoxymethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 91610384

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid (CID 122634021) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1Oc1ccc(COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid?
The InChIKey is SWFJETJEVIWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3NO6/c1-23(2)31-20-33(41-35(42)25-13-17-28(18-14-25)46-27-8-4-3-5-9-27)32(36(43)44)21-34(31)47-29-15-11-24(12-16-29)22-45-30-10-6-7-26(19-30)37(38,39)40/h3-21,23H,22H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid has a molecular weight of 641.64 g/mol, XLogP of 9.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 122634021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).