4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol

C34H35ClO3 — CID 157184583

IUPAC4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(-c2ccc3c(c2)CCC3Cl)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3O)cc(C)c1O
InChIInChI=1S/C17H17ClO.C17H18O2/c2*1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18/h3,5,7-9,16,19H,4,6H2,1-2H3;3,5,7-9,16,18-19H,4,6H2,1-2H3
InChIKeyAOYVYJDGBPBUGS-UHFFFAOYSA-N
MW527.10 g/mol
LogP8.56
Rot. Bonds2

About 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol

4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 157184583) has the molecular formula C34H35ClO3 and a molecular weight of 527.10 g/mol. Its IUPAC name is 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID157184583
Molecular FormulaC34H35ClO3
Molecular Weight527.10 g/mol
Exact Mass526.23
IUPAC Name4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(-c2ccc3c(c2)CCC3Cl)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3O)cc(C)c1O
InChIInChI=1S/C17H17ClO.C17H18O2/c2*1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18/h3,5,7-9,16,19H,4,6H2,1-2H3;3,5,7-9,16,18-19H,4,6H2,1-2H3
InChIKeyAOYVYJDGBPBUGS-UHFFFAOYSA-N
XLogP8.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.10
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol (CID 157184583) is 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol is Cc1cc(-c2ccc3c(c2)CCC3Cl)cc(C)c1O.Cc1cc(-c2ccc3c(c2)CCC3O)cc(C)c1O.
What is the InChIKey of 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is AOYVYJDGBPBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO.C17H18O2/c2*1-10-7-14(8-11(2)17(10)19)12-3-5-15-13(9-12)4-6-16(15)18/h3,5,7-9,16,19H,4,6H2,1-2H3;3,5,7-9,16,18-19H,4,6H2,1-2H3.
What are the key properties of 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol?
4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 527.10 g/mol, XLogP of 8.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2,3-dihydro-1H-inden-5-yl)-2,6-dimethylphenol;5-(4-hydroxy-3,5-dimethylphenyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 157184583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).