2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

C30H21ClF3NO5 — CID 50994050

IUPAC2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(OC(F)(F)F)cc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C30H21ClF3NO5/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)40-30(32,33)34/h1-14H,15-17H2,(H,37,38)
InChIKeyJGAYFGMOKXTABH-UHFFFAOYSA-N
MW567.95 g/mol
LogP7.34
Rot. Bonds8

About 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 50994050) has the molecular formula C30H21ClF3NO5 and a molecular weight of 567.95 g/mol. Its IUPAC name is 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID50994050
Molecular FormulaC30H21ClF3NO5
Molecular Weight567.95 g/mol
Exact Mass567.11
IUPAC Name2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(OC(F)(F)F)cc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C30H21ClF3NO5/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)40-30(32,33)34/h1-14H,15-17H2,(H,37,38)
InChIKeyJGAYFGMOKXTABH-UHFFFAOYSA-N
XLogP7.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.95
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176572679
2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994051
2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176572661
2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176659857
2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-(cyclohexylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[[2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propan-2-yl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(1-oxo-2-propyl-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid;4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid;3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
CID 159215020
5-[3-(dimethylamino)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 142721652
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501
N-[(Z)-2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3H-isoindol-5-yl]oxymethyl]-3-fluoroprop-2-enyl]-2,2,2-trifluoroacetamide
CID 153463831
6-(2,6-dichloro-4-hydrazinylphenoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 162758028

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 50994050) is 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(OC(F)(F)F)cc3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is JGAYFGMOKXTABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO5/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)40-30(32,33)34/h1-14H,15-17H2,(H,37,38).
What are the key properties of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 567.95 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50994050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).