9-butylbenzo[c]chromen-6-one

C17H16O2 — CID 102375140

IUPAC9-butylbenzo[c]chromen-6-one
SMILESCCCCc1ccc2c(=O)oc3ccccc3c2c1
InChIInChI=1S/C17H16O2/c1-2-3-6-12-9-10-14-15(11-12)13-7-4-5-8-16(13)19-17(14)18/h4-5,7-11H,2-3,6H2,1H3
InChIKeyVPDIOPHNPDSALF-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.29
Rot. Bonds3

About 9-butylbenzo[c]chromen-6-one

9-butylbenzo[c]chromen-6-one (PubChem CID 102375140) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 9-butylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name9-butylbenzo[c]chromen-6-one
PubChem CID102375140
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name9-butylbenzo[c]chromen-6-one
SMILESCCCCc1ccc2c(=O)oc3ccccc3c2c1
InChIInChI=1S/C17H16O2/c1-2-3-6-12-9-10-14-15(11-12)13-7-4-5-8-16(13)19-17(14)18/h4-5,7-11H,2-3,6H2,1H3
InChIKeyVPDIOPHNPDSALF-UHFFFAOYSA-N
XLogP4.29
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butylbenzo[c]chromen-6-one?
The IUPAC name of 9-butylbenzo[c]chromen-6-one (CID 102375140) is 9-butylbenzo[c]chromen-6-one.
What is the SMILES notation for 9-butylbenzo[c]chromen-6-one?
The canonical SMILES for 9-butylbenzo[c]chromen-6-one is CCCCc1ccc2c(=O)oc3ccccc3c2c1.
What is the InChIKey of 9-butylbenzo[c]chromen-6-one?
The InChIKey is VPDIOPHNPDSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-3-6-12-9-10-14-15(11-12)13-7-4-5-8-16(13)19-17(14)18/h4-5,7-11H,2-3,6H2,1H3.
What are the key properties of 9-butylbenzo[c]chromen-6-one?
9-butylbenzo[c]chromen-6-one has a molecular weight of 252.31 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butylbenzo[c]chromen-6-one is sourced from PubChem (CID 102375140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).