5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one

C27H34O4 — CID 70678098

IUPAC5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
SMILESCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C27H34O4/c1-6-7-8-11-14-27(2,3)21-17-24(30-5)22-16-20(26(28)31-25(22)18-21)15-19-12-9-10-13-23(19)29-4/h9-10,12-13,16-18H,6-8,11,14-15H2,1-5H3
InChIKeyLLUZGJRVXAFKKI-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.65
Rot. Bonds10

About 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one

5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one (PubChem CID 70678098) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one.

Molecular Properties

Compound Name5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
PubChem CID70678098
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one
SMILESCCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C27H34O4/c1-6-7-8-11-14-27(2,3)21-17-24(30-5)22-16-20(26(28)31-25(22)18-21)15-19-12-9-10-13-23(19)29-4/h9-10,12-13,16-18H,6-8,11,14-15H2,1-5H3
InChIKeyLLUZGJRVXAFKKI-UHFFFAOYSA-N
XLogP6.65
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methoxy-3-[(2-methoxyphenyl)methyl]-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

3-benzyl-5-methoxy-7-(2-methyloctan-2-yl)chromen-2-one
CID 70677959
5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
CID 163410444
3-benzyl-5-methoxy-7-pentylchromen-2-one
CID 70677805
2-hexyl-3-[(2-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 5161769
5-methoxy-3-[(2-methoxyphenyl)methyl]-8-methylchromen-2-one
CID 44592150
9-methoxy-1,1-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydro-2H-dibenzofuran
CID 141162074
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
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
1-methoxy-2-tetradecylbenzene
CID 69169530
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
2,6-dimethoxy-4-(2-methyloctan-2-yl)phenol;2,6-dimethoxyphenol;methane;methanesulfonic acid;2-methyloctan-2-ol
CID 159353150

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one?
The IUPAC name of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one (CID 70678098) is 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one.
What is the SMILES notation for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one?
The canonical SMILES for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one is CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3OC)c(=O)oc2c1.
What is the InChIKey of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one?
The InChIKey is LLUZGJRVXAFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-6-7-8-11-14-27(2,3)21-17-24(30-5)22-16-20(26(28)31-25(22)18-21)15-19-12-9-10-13-23(19)29-4/h9-10,12-13,16-18H,6-8,11,14-15H2,1-5H3.
What are the key properties of 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one?
5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one has a molecular weight of 422.57 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(2-methoxyphenyl)methyl]-7-(2-methyloctan-2-yl)chromen-2-one is sourced from PubChem (CID 70678098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).