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

C26H24ClNO7 — CID 176572679

IUPAC2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC(O)(O)CCO)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H24ClNO7/c27-23-7-4-18(12-22(23)25(31)32)17-3-1-2-16(10-17)14-35-20-5-6-21-19(11-20)13-28(24(21)30)15-26(33,34)8-9-29/h1-7,10-12,29,33-34H,8-9,13-15H2,(H,31,32)
InChIKeyOPGKGKNTUXANHX-UHFFFAOYSA-N
MW497.93 g/mol
LogP3.30
Rot. Bonds9

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

2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 176572679) has the molecular formula C26H24ClNO7 and a molecular weight of 497.93 g/mol. Its IUPAC name is 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID176572679
Molecular FormulaC26H24ClNO7
Molecular Weight497.93 g/mol
Exact Mass497.12
IUPAC Name2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC(O)(O)CCO)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H24ClNO7/c27-23-7-4-18(12-22(23)25(31)32)17-3-1-2-16(10-17)14-35-20-5-6-21-19(11-20)13-28(24(21)30)15-26(33,34)8-9-29/h1-7,10-12,29,33-34H,8-9,13-15H2,(H,31,32)
InChIKeyOPGKGKNTUXANHX-UHFFFAOYSA-N
XLogP3.30
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994050
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-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
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
2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
CID 66799706
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
CID 53472170
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-[6-[(4-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 10018501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 176572679) is 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC(O)(O)CCO)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is OPGKGKNTUXANHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO7/c27-23-7-4-18(12-22(23)25(31)32)17-3-1-2-16(10-17)14-35-20-5-6-21-19(11-20)13-28(24(21)30)15-26(33,34)8-9-29/h1-7,10-12,29,33-34H,8-9,13-15H2,(H,31,32).
What are the key properties of 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 497.93 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 176572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).