1-butyl-2-methylidene-1H-benzo[f]chromen-3-one

C18H18O2 — CID 70682158

IUPAC1-butyl-2-methylidene-1H-benzo[f]chromen-3-one
SMILESC=C1C(=O)Oc2ccc3ccccc3c2C1CCCC
InChIInChI=1S/C18H18O2/c1-3-4-8-14-12(2)18(19)20-16-11-10-13-7-5-6-9-15(13)17(14)16/h5-7,9-11,14H,2-4,8H2,1H3
InChIKeyXNUFRXMUCBXNGU-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.59
Rot. Bonds3

About 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one

1-butyl-2-methylidene-1H-benzo[f]chromen-3-one (PubChem CID 70682158) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-butyl-2-methylidene-1H-benzo[f]chromen-3-one
PubChem CID70682158
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name1-butyl-2-methylidene-1H-benzo[f]chromen-3-one
SMILESC=C1C(=O)Oc2ccc3ccccc3c2C1CCCC
InChIInChI=1S/C18H18O2/c1-3-4-8-14-12(2)18(19)20-16-11-10-13-7-5-6-9-15(13)17(14)16/h5-7,9-11,14H,2-4,8H2,1H3
InChIKeyXNUFRXMUCBXNGU-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-butyl-2-methylidene-1H-benzo[f]chromen-3-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 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one?
The IUPAC name of 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one (CID 70682158) is 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one.
What is the SMILES notation for 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one?
The canonical SMILES for 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one is C=C1C(=O)Oc2ccc3ccccc3c2C1CCCC.
What is the InChIKey of 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one?
The InChIKey is XNUFRXMUCBXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-3-4-8-14-12(2)18(19)20-16-11-10-13-7-5-6-9-15(13)17(14)16/h5-7,9-11,14H,2-4,8H2,1H3.
What are the key properties of 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one?
1-butyl-2-methylidene-1H-benzo[f]chromen-3-one has a molecular weight of 266.34 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylidene-1H-benzo[f]chromen-3-one is sourced from PubChem (CID 70682158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).