7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one

C19H24O4 — CID 85108316

IUPAC7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one
SMILESCC(CCOc1ccc2ccc(=O)oc2c1)CCC1OC1(C)C
InChIInChI=1S/C19H24O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9,12-13,17H,4,8,10-11H2,1-3H3
InChIKeyQHSJJRWNDFOCTK-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.16
Rot. Bonds7

About 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one

7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one (PubChem CID 85108316) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one.

Molecular Properties

Compound Name7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one
PubChem CID85108316
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one
SMILESCC(CCOc1ccc2ccc(=O)oc2c1)CCC1OC1(C)C
InChIInChI=1S/C19H24O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9,12-13,17H,4,8,10-11H2,1-3H3
InChIKeyQHSJJRWNDFOCTK-UHFFFAOYSA-N
XLogP4.16
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
7-(3,7-dimethyl-5-oxooct-6-enoxy)chromen-2-one
CID 102247134
7-(3-hydroxyhexoxy)chromen-2-one
CID 102005167
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413
7-(2-aminoethoxy)chromen-2-one
CID 82506816
7-[2-(4-fluorophenoxy)ethoxy]chromen-2-one
CID 7233626
N-[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl]acetamide
CID 58868501
[4-(2-oxochromen-7-yl)oxy-1-phosphonooxybutan-2-yl] dihydrogen phosphate
CID 58868552
7-(8-hydroxyoctoxy)chromen-2-one
CID 11300756
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
7-(6-hydroxyhexoxy)chromen-2-one
CID 11369034

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one?
The IUPAC name of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one (CID 85108316) is 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one.
What is the SMILES notation for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one?
The canonical SMILES for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one is CC(CCOc1ccc2ccc(=O)oc2c1)CCC1OC1(C)C.
What is the InChIKey of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one?
The InChIKey is QHSJJRWNDFOCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9,12-13,17H,4,8,10-11H2,1-3H3.
What are the key properties of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one?
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one has a molecular weight of 316.40 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one is sourced from PubChem (CID 85108316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).