3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one

C36H48O4 — CID 71494274

IUPAC3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Cc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1
InChIInChI=1S/C36H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)26-30-21-24-34-35(27-30)40-28-31(36(34)38)25-29-19-22-33(39-2)23-20-29/h10-11,19-24,27-28H,3-9,12-18,25-26H2,1-2H3/b11-10+
InChIKeyUSIYTBBEUIDUBX-ZHACJKMWSA-N
MW544.78 g/mol
LogP9.54
Rot. Bonds20

About 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one

3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one (PubChem CID 71494274) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one
PubChem CID71494274
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Cc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1
InChIInChI=1S/C36H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)26-30-21-24-34-35(27-30)40-28-31(36(34)38)25-29-19-22-33(39-2)23-20-29/h10-11,19-24,27-28H,3-9,12-18,25-26H2,1-2H3/b11-10+
InChIKeyUSIYTBBEUIDUBX-ZHACJKMWSA-N
XLogP9.54
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-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-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
1-(3,5-dihydroxyphenyl)nonadec-10-en-2-one
CID 85250956
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(3,5-dihydroxyphenyl)henicos-14-en-2-one
CID 72953865
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
ethyl 4-(7-methoxy-4-oxochromen-3-yl)butanoate
CID 14844842

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one (CID 71494274) is 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one is CCCCCCCC/C=C/CCCCCCCC(=O)Cc1ccc2c(=O)c(Cc3ccc(OC)cc3)coc2c1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one?
The InChIKey is USIYTBBEUIDUBX-ZHACJKMWSA-N. The full InChI is InChI=1S/C36H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32(37)26-30-21-24-34-35(27-30)40-28-31(36(34)38)25-29-19-22-33(39-2)23-20-29/h10-11,19-24,27-28H,3-9,12-18,25-26H2,1-2H3/b11-10+.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one?
3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one has a molecular weight of 544.78 g/mol, XLogP of 9.54, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-7-[(E)-2-oxononadec-10-enyl]chromen-4-one is sourced from PubChem (CID 71494274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).