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

C31H24ClNO4 — CID 176659857

IUPAC2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCc5ccccc53)C4=O)c2)ccc1Cl
InChIInChI=1S/C31H24ClNO4/c32-28-12-8-22(16-27(28)31(35)36)21-6-3-4-19(14-21)18-37-24-10-11-26-23(15-24)17-33(30(26)34)29-13-9-20-5-1-2-7-25(20)29/h1-8,10-12,14-16,29H,9,13,17-18H2,(H,35,36)
InChIKeyDOIUVKRFJYFAKC-UHFFFAOYSA-N
MW509.99 g/mol
LogP6.93
Rot. Bonds6

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

2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 176659857) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID176659857
Molecular FormulaC31H24ClNO4
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Name2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCc5ccccc53)C4=O)c2)ccc1Cl
InChIInChI=1S/C31H24ClNO4/c32-28-12-8-22(16-27(28)31(35)36)21-6-3-4-19(14-21)18-37-24-10-11-26-23(15-24)17-33(30(26)34)29-13-9-20-5-1-2-7-25(20)29/h1-8,10-12,14-16,29H,9,13,17-18H2,(H,35,36)
InChIKeyDOIUVKRFJYFAKC-UHFFFAOYSA-N
XLogP6.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
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2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
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2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
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2-chloro-5-[3-[[1-oxo-2-(2,2,4-trihydroxybutyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
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2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
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2-chloro-4-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]benzoic acid
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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
bis(carbon dioxide);2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-(quinolin-6-yloxymethyl)phenyl]benzoic acid;2-cyclopentyl-6-[4-(2-methoxyphenoxy)butoxy]-1,2-benzothiazol-3-one;2-cyclopentyl-5-[4-(2-methoxyphenoxy)butoxy]-3H-isoindol-1-one
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2-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-3,5-dimethoxy-4-phenylbenzoic acid
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3-[5-[(3-hydroxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170905195
methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate
CID 66799480
benzyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentyl]carbamate
CID 156512176

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 176659857) is 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCc5ccccc53)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is DOIUVKRFJYFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO4/c32-28-12-8-22(16-27(28)31(35)36)21-6-3-4-19(14-21)18-37-24-10-11-26-23(15-24)17-33(30(26)34)29-13-9-20-5-1-2-7-25(20)29/h1-8,10-12,14-16,29H,9,13,17-18H2,(H,35,36).
What are the key properties of 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 509.99 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 176659857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).