2-butylbenzo[f]chromen-3-one

C17H16O2 — CID 162410575

IUPAC2-butylbenzo[f]chromen-3-one
SMILESCCCCc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C17H16O2/c1-2-3-6-13-11-15-14-8-5-4-7-12(14)9-10-16(15)19-17(13)18/h4-5,7-11H,2-3,6H2,1H3
InChIKeyAZPWFKHVGJEGTD-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.29
Rot. Bonds3

About 2-butylbenzo[f]chromen-3-one

2-butylbenzo[f]chromen-3-one (PubChem CID 162410575) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-butylbenzo[f]chromen-3-one.

Molecular Properties

Compound Name2-butylbenzo[f]chromen-3-one
PubChem CID162410575
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name2-butylbenzo[f]chromen-3-one
SMILESCCCCc1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C17H16O2/c1-2-3-6-13-11-15-14-8-5-4-7-12(14)9-10-16(15)19-17(13)18/h4-5,7-11H,2-3,6H2,1H3
InChIKeyAZPWFKHVGJEGTD-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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Related Compounds

5-butyl-6-hydroxy-9,12-dioxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,14,16,18,20-nonaen-10-one
CID 86103019
3-butyl-6-fluorochromen-2-one
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2-iodobenzo[f]chromen-3-one
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3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
9-butylbenzo[c]chromen-6-one
CID 102375140
1,2-dibutylnaphthalene;naphthalene
CID 157292740
2-nitrobenzo[f]chromen-3-one
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4-butylanthra[2,1-b][1]benzofuran
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3-butyl-7-(propan-2-ylamino)chromen-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-butylbenzo[f]chromen-3-one?
The IUPAC name of 2-butylbenzo[f]chromen-3-one (CID 162410575) is 2-butylbenzo[f]chromen-3-one.
What is the SMILES notation for 2-butylbenzo[f]chromen-3-one?
The canonical SMILES for 2-butylbenzo[f]chromen-3-one is CCCCc1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-butylbenzo[f]chromen-3-one?
The InChIKey is AZPWFKHVGJEGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-3-6-13-11-15-14-8-5-4-7-12(14)9-10-16(15)19-17(13)18/h4-5,7-11H,2-3,6H2,1H3.
What are the key properties of 2-butylbenzo[f]chromen-3-one?
2-butylbenzo[f]chromen-3-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 2-butylbenzo[f]chromen-3-one is sourced from PubChem (CID 162410575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).