4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one

C15H18O3 — CID 70690566

IUPAC4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
SMILESC=C1C(=O)Oc2cc(OC)ccc2C1CCCC
InChIInChI=1S/C15H18O3/c1-4-5-6-12-10(2)15(16)18-14-9-11(17-3)7-8-13(12)14/h7-9,12H,2,4-6H2,1,3H3
InChIKeyYMLVJZKBGQLCCC-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.44
Rot. Bonds4

About 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one

4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one (PubChem CID 70690566) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one.

Molecular Properties

Compound Name4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
PubChem CID70690566
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
SMILESC=C1C(=O)Oc2cc(OC)ccc2C1CCCC
InChIInChI=1S/C15H18O3/c1-4-5-6-12-10(2)15(16)18-14-9-11(17-3)7-8-13(12)14/h7-9,12H,2,4-6H2,1,3H3
InChIKeyYMLVJZKBGQLCCC-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one?
The IUPAC name of 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one (CID 70690566) is 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one.
What is the SMILES notation for 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one?
The canonical SMILES for 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one is C=C1C(=O)Oc2cc(OC)ccc2C1CCCC.
What is the InChIKey of 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one?
The InChIKey is YMLVJZKBGQLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-6-12-10(2)15(16)18-14-9-11(17-3)7-8-13(12)14/h7-9,12H,2,4-6H2,1,3H3.
What are the key properties of 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one?
4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one has a molecular weight of 246.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one is sourced from PubChem (CID 70690566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).