7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one

C29H32N2O3 — CID 72697193

IUPAC7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
SMILESCN(CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-30(2)24-13-11-23(12-14-24)28-20-27(32)26-16-15-25(19-29(26)34-28)33-18-8-7-17-31(3)21-22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18,21H2,1-3H3
InChIKeyAQXHNJKXLYVXMT-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.82
Rot. Bonds10

About 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one

7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one (PubChem CID 72697193) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one.

Molecular Properties

Compound Name7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
PubChem CID72697193
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
SMILESCN(CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-30(2)24-13-11-23(12-14-24)28-20-27(32)26-16-15-25(19-29(26)34-28)33-18-8-7-17-31(3)21-22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18,21H2,1-3H3
InChIKeyAQXHNJKXLYVXMT-UHFFFAOYSA-N
XLogP5.82
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one?
The IUPAC name of 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one (CID 72697193) is 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one.
What is the SMILES notation for 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one?
The canonical SMILES for 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one is CN(CCCCOc1ccc2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1)Cc1ccccc1.
What is the InChIKey of 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one?
The InChIKey is AQXHNJKXLYVXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-30(2)24-13-11-23(12-14-24)28-20-27(32)26-16-15-25(19-29(26)34-28)33-18-8-7-17-31(3)21-22-9-5-4-6-10-22/h4-6,9-16,19-20H,7-8,17-18,21H2,1-3H3.
What are the key properties of 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one?
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one has a molecular weight of 456.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one is sourced from PubChem (CID 72697193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).