[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

C26H26ClNO3 — CID 171357121

IUPAC[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(O)(CCCc1ccc(Cl)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C26H26ClNO3/c1-26(31,14-4-5-18-8-11-22(27)12-9-18)23-15-19(10-13-24(23)29)25(30)28-16-20-6-2-3-7-21(20)17-28/h2-3,6-13,15,29,31H,4-5,14,16-17H2,1H3
InChIKeyIGMLUAMDKSQSBB-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.43
Rot. Bonds6

About [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 171357121) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID171357121
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(O)(CCCc1ccc(Cl)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIInChI=1S/C26H26ClNO3/c1-26(31,14-4-5-18-8-11-22(27)12-9-18)23-15-19(10-13-24(23)29)25(30)28-16-20-6-2-3-7-21(20)17-28/h2-3,6-13,15,29,31H,4-5,14,16-17H2,1H3
InChIKeyIGMLUAMDKSQSBB-UHFFFAOYSA-N
XLogP5.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 171357121) is [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is CC(O)(CCCc1ccc(Cl)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O.
What is the InChIKey of [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is IGMLUAMDKSQSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-26(31,14-4-5-18-8-11-22(27)12-9-18)23-15-19(10-13-24(23)29)25(30)28-16-20-6-2-3-7-21(20)17-28/h2-3,6-13,15,29,31H,4-5,14,16-17H2,1H3.
What are the key properties of [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
[3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 435.95 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-chlorophenyl)-2-hydroxypentan-2-yl]-4-hydroxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 171357121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).