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

C37H30F3NO5 — CID 122623417

IUPAC2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H30F3NO5/c1-23(2)31-21-34(41-35(42)26-15-17-29(18-16-26)46-28-8-4-3-5-9-28)33(36(43)44)20-32(31)25-13-11-24(12-14-25)22-45-30-10-6-7-27(19-30)37(38,39)40/h3-21,23H,22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyATPZGOVSSBQSQK-UHFFFAOYSA-N
MW625.64 g/mol
LogP9.82
Rot. Bonds10

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

2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122623417) has the molecular formula C37H30F3NO5 and a molecular weight of 625.64 g/mol. Its IUPAC name is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID122623417
Molecular FormulaC37H30F3NO5
Molecular Weight625.64 g/mol
Exact Mass625.21
IUPAC Name2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C37H30F3NO5/c1-23(2)31-21-34(41-35(42)26-15-17-29(18-16-26)46-28-8-4-3-5-9-28)33(36(43)44)20-32(31)25-13-11-24(12-14-25)22-45-30-10-6-7-27(19-30)37(38,39)40/h3-21,23H,22H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyATPZGOVSSBQSQK-UHFFFAOYSA-N
XLogP9.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122623417) is 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is CC(C)c1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(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]phenyl]benzoic acid?
The InChIKey is ATPZGOVSSBQSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3NO5/c1-23(2)31-21-34(41-35(42)26-15-17-29(18-16-26)46-28-8-4-3-5-9-28)33(36(43)44)20-32(31)25-13-11-24(12-14-25)22-45-30-10-6-7-27(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]phenyl]benzoic acid?
2-[(4-phenoxybenzoyl)amino]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 625.64 g/mol, XLogP of 9.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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]phenyl]benzoic acid is sourced from PubChem (CID 122623417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).