4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C18H20O4 — CID 658917

IUPAC4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C18H20O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h8-9,12H,4-7H2,1-3H3
InChIKeyJOLJOMVHPGBAPS-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.34
Rot. Bonds3

About 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 658917) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID658917
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C18H20O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h8-9,12H,4-7H2,1-3H3
InChIKeyJOLJOMVHPGBAPS-UHFFFAOYSA-N
XLogP3.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 658917) is 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3.
What is the InChIKey of 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is JOLJOMVHPGBAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-10-16(21-12(3)11(2)19)9-8-14-13-6-4-5-7-15(13)18(20)22-17(10)14/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 300.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-oxobutan-2-yloxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 658917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).