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

C15H17ClO3 — CID 102481689

IUPAC7-chloro-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(Cl)cc2c(=O)o1
InChIInChI=1S/C15H17ClO3/c1-3-4-5-6-11-7-10-8-14(18-2)13(16)9-12(10)15(17)19-11/h7-9H,3-6H2,1-2H3
InChIKeyDYYLBRVKORPRBH-UHFFFAOYSA-N
MW280.75 g/mol
LogP4.19
Rot. Bonds5

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

7-chloro-6-methoxy-3-pentylisochromen-1-one (PubChem CID 102481689) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 7-chloro-6-methoxy-3-pentylisochromen-1-one.

Molecular Properties

Compound Name7-chloro-6-methoxy-3-pentylisochromen-1-one
PubChem CID102481689
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name7-chloro-6-methoxy-3-pentylisochromen-1-one
SMILESCCCCCc1cc2cc(OC)c(Cl)cc2c(=O)o1
InChIInChI=1S/C15H17ClO3/c1-3-4-5-6-11-7-10-8-14(18-2)13(16)9-12(10)15(17)19-11/h7-9H,3-6H2,1-2H3
InChIKeyDYYLBRVKORPRBH-UHFFFAOYSA-N
XLogP4.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8-hydroxy-6-methoxy-3-pentylisochromen-1-one
CID 90994262
7,8-dihydroxy-6-methoxy-3-pentylisochromen-1-one
CID 71399667
3-hexyl-4-methoxy-6-undecylpyran-2-one
CID 18997489
6-methoxy-3-propylisochromen-1-one
CID 11229706
2-butyl-5,7-dimethoxy-1-benzofuran
CID 135058890
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methoxy-3-pentylisochromen-1-one?
The IUPAC name of 7-chloro-6-methoxy-3-pentylisochromen-1-one (CID 102481689) is 7-chloro-6-methoxy-3-pentylisochromen-1-one.
What is the SMILES notation for 7-chloro-6-methoxy-3-pentylisochromen-1-one?
The canonical SMILES for 7-chloro-6-methoxy-3-pentylisochromen-1-one is CCCCCc1cc2cc(OC)c(Cl)cc2c(=O)o1.
What is the InChIKey of 7-chloro-6-methoxy-3-pentylisochromen-1-one?
The InChIKey is DYYLBRVKORPRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-3-4-5-6-11-7-10-8-14(18-2)13(16)9-12(10)15(17)19-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 7-chloro-6-methoxy-3-pentylisochromen-1-one?
7-chloro-6-methoxy-3-pentylisochromen-1-one has a molecular weight of 280.75 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methoxy-3-pentylisochromen-1-one is sourced from PubChem (CID 102481689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).