3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one

C26H32O3 — CID 70677959

IUPAC3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
SMILESCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H32O3/c1-5-6-7-11-14-26(2,3)21-17-23(28-4)22-16-20(25(27)29-24(22)18-21)15-19-12-9-8-10-13-19/h8-10,12-13,16-18H,5-7,11,14-15H2,1-4H3
InChIKeyXGVMJRRAQJNWAN-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.64
Rot. Bonds9

About 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one

3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one (PubChem CID 70677959) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
PubChem CID70677959
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
SMILESCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H32O3/c1-5-6-7-11-14-26(2,3)21-17-23(28-4)22-16-20(25(27)29-24(22)18-21)15-19-12-9-8-10-13-19/h8-10,12-13,16-18H,5-7,11,14-15H2,1-4H3
InChIKeyXGVMJRRAQJNWAN-UHFFFAOYSA-N
XLogP6.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)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

5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
CID 70678098
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
CID 163410444
3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
CID 71682950
5-methoxy-7-pentyl-3-(pyridin-4-ylmethyl)chromen-2-one
CID 164626287
9-methoxy-1,1-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydro-2H-dibenzofuran
CID 141162074
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
9-bromo-1-hydroxy-3-(2-methyloctan-2-yl)benzo[c]chromen-6-one
CID 10047564
7-(1-butylcyclohexyl)-5-methoxy-3-(pyridin-3-ylmethyl)chromen-2-one
CID 138453558
2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 5161769
3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cycloheptan-1-one
CID 19855395

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one?
The IUPAC name of 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one (CID 70677959) is 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one.
What is the SMILES notation for 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one?
The canonical SMILES for 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one is CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one?
The InChIKey is XGVMJRRAQJNWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3/c1-5-6-7-11-14-26(2,3)21-17-23(28-4)22-16-20(25(27)29-24(22)18-21)15-19-12-9-8-10-13-19/h8-10,12-13,16-18H,5-7,11,14-15H2,1-4H3.
What are the key properties of 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one?
3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one has a molecular weight of 392.54 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one is sourced from PubChem (CID 70677959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).