7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one

C15H17ClO4 — CID 90994262

IUPAC7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(Cl)c(O)c2c(=O)o1
InChIInChI=1S/C15H17ClO4/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,17H,3-6H2,1-2H3
InChIKeyNVIWQXVHIZBVQP-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.89
Rot. Bonds5

About 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one

7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one (PubChem CID 90994262) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one.

Molecular Properties

Compound Name7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
PubChem CID90994262
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(Cl)c(O)c2c(=O)o1
InChIInChI=1S/C15H17ClO4/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,17H,3-6H2,1-2H3
InChIKeyNVIWQXVHIZBVQP-UHFFFAOYSA-N
XLogP3.89
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-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 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one?
The IUPAC name of 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one (CID 90994262) is 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one.
What is the SMILES notation for 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one?
The canonical SMILES for 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one is CCCCCc1cc2cc(OC)c(Cl)c(O)c2c(=O)o1.
What is the InChIKey of 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one?
The InChIKey is NVIWQXVHIZBVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-3-4-5-6-10-7-9-8-11(19-2)13(16)14(17)12(9)15(18)20-10/h7-8,17H,3-6H2,1-2H3.
What are the key properties of 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one?
7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one has a molecular weight of 296.75 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one is sourced from PubChem (CID 90994262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).