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

C27H26ClNO4 — CID 50994051

IUPAC2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C27H26ClNO4/c1-17(2)10-11-29-15-21-13-22(7-8-23(21)26(29)30)33-16-18-4-3-5-19(12-18)20-6-9-25(28)24(14-20)27(31)32/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,31,32)
InChIKeyIMHMIERAXZPLJV-UHFFFAOYSA-N
MW463.96 g/mol
LogP6.29
Rot. Bonds8

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

2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 50994051) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID50994051
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C27H26ClNO4/c1-17(2)10-11-29-15-21-13-22(7-8-23(21)26(29)30)33-16-18-4-3-5-19(12-18)20-6-9-25(28)24(14-20)27(31)32/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,31,32)
InChIKeyIMHMIERAXZPLJV-UHFFFAOYSA-N
XLogP6.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-Chloro-3'-((2-cyclopentyl-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic acid
CID 46182745
2-Chloro-5-(3-{[(2-cyclopentyl-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)oxy]methyl}phenyl)benzoic acid
CID 46182736
3-[2-({[1-(4-Chlorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017561
4-Chloro-3''-((2-isopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993963
4-Chloro-3''-((2-(cyclopropylmethyl)-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic Acid
CID 50993964
4-Chloro-3''-((2-cyclobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993965
4-Chloro-3''-((2-isobutyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993966
4-Chloro-3''-((2-cyclopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993967
4-Chloro-3''-((1-oxo-2-phenylisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993968
4-Chloro-3''-((2-cyclohexyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50994049
4-Chloro-3'-((2-cyclopentyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yloxy)methyl)biphenyl-3-carboxylic acid
CID 50994823
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-hydroxybenzoic acid
CID 53390433

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 50994051) is 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is CC(C)CCN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O.
What is the InChIKey of 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is IMHMIERAXZPLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-17(2)10-11-29-15-21-13-22(7-8-23(21)26(29)30)33-16-18-4-3-5-19(12-18)20-6-9-25(28)24(14-20)27(31)32/h3-9,12-14,17H,10-11,15-16H2,1-2H3,(H,31,32).
What are the key properties of 2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 463.96 g/mol, XLogP of 6.29, 8 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-(3-methylbutyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50994051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).