2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid

C18H17NO4 — CID 176657438

IUPAC2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-n2c(O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H17NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13,20-21H,2H2,1H3,(H,22,23)
InChIKeyLSQVOWRNXXSBHX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid

2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid (PubChem CID 176657438) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid
PubChem CID176657438
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-n2c(O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H17NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13,20-21H,2H2,1H3,(H,22,23)
InChIKeyLSQVOWRNXXSBHX-UHFFFAOYSA-N
XLogP3.62
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Fluoro-4-methylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91044740
(1S,7S)-4-(3-fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 91230629
4-(3-Fluoro-4-methylphenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 91386665
4,4,4-Trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoic acid
CID 123361709
Tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
CID 123786695
3-[4-[C-(1-acetyl-6-fluoro-2-hydroxyindol-3-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 136348105
2-[4-[(3-Fluorophenyl)methyl]-2-hydroxy-1-methylindol-3-yl]acetic acid
CID 166061212
2-(4-Benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
CID 166061223
2-(4-Benzyl-7-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
CID 166061227
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
CID 123331772
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
CID 123424096
N-phenyl-3-(2-cyclohexanonylphenylmethyl)-2-hydroxy-5-(4-methylphenyl)pyrrole
CID 129794961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid (CID 176657438) is 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-n2c(O)c3ccccc3c2O)cc1.
What is the InChIKey of 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid?
The InChIKey is LSQVOWRNXXSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-13(18(22)23)11-7-9-12(10-8-11)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-10,13,20-21H,2H2,1H3,(H,22,23).
What are the key properties of 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid?
2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dihydroxyisoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 176657438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).