7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one

C15H14O4 — CID 15945059

IUPAC7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C(=O)C=C(C)C
InChIInChI=1S/C15H14O4/c1-9(2)8-11(16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
InChIKeyHWNGUFFTLMHXOE-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.95
Rot. Bonds3

About 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one

7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one (PubChem CID 15945059) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one
PubChem CID15945059
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C(=O)C=C(C)C
InChIInChI=1S/C15H14O4/c1-9(2)8-11(16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
InChIKeyHWNGUFFTLMHXOE-UHFFFAOYSA-N
XLogP2.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The IUPAC name of 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one (CID 15945059) is 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The canonical SMILES for 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one is COc1ccc2ccc(=O)oc2c1C(=O)C=C(C)C.
What is the InChIKey of 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
The InChIKey is HWNGUFFTLMHXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9(2)8-11(16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3.
What are the key properties of 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one?
7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one has a molecular weight of 258.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-(3-methylbut-2-enoyl)chromen-2-one is sourced from PubChem (CID 15945059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).