8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one

C17H23ClO2 — CID 161415161

IUPAC8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCCCC1Cc2cccc(Cl)c2C(=O)C1O
InChIInChI=1S/C17H23ClO2/c1-2-3-4-5-6-8-13-11-12-9-7-10-14(18)15(12)17(20)16(13)19/h7,9-10,13,16,19H,2-6,8,11H2,1H3
InChIKeyXWTGQTBXNZMHTQ-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.42
Rot. Bonds6

About 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one

8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 161415161) has the molecular formula C17H23ClO2 and a molecular weight of 294.82 g/mol. Its IUPAC name is 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID161415161
Molecular FormulaC17H23ClO2
Molecular Weight294.82 g/mol
Exact Mass294.14
IUPAC Name8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCCCC1Cc2cccc(Cl)c2C(=O)C1O
InChIInChI=1S/C17H23ClO2/c1-2-3-4-5-6-8-13-11-12-9-7-10-14(18)15(12)17(20)16(13)19/h7,9-10,13,16,19H,2-6,8,11H2,1H3
InChIKeyXWTGQTBXNZMHTQ-UHFFFAOYSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one 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 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 161415161) is 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one is CCCCCCCC1Cc2cccc(Cl)c2C(=O)C1O.
What is the InChIKey of 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is XWTGQTBXNZMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO2/c1-2-3-4-5-6-8-13-11-12-9-7-10-14(18)15(12)17(20)16(13)19/h7,9-10,13,16,19H,2-6,8,11H2,1H3.
What are the key properties of 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 294.82 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-heptyl-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 161415161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).