3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one

C25H25NO3 — CID 78427338

IUPAC3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one
SMILESCN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIInChI=1S/C25H25NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-6,9-14,17H,7-8,15-16,18H2,1H3
InChIKeyMCFWJVVIIHDYGY-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.24
Rot. Bonds8

About 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one

3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one (PubChem CID 78427338) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one
PubChem CID78427338
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one
SMILESCN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1
InChIInChI=1S/C25H25NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-6,9-14,17H,7-8,15-16,18H2,1H3
InChIKeyMCFWJVVIIHDYGY-UHFFFAOYSA-N
XLogP5.24
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.24
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one?
The IUPAC name of 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one (CID 78427338) is 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one?
The canonical SMILES for 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one is CN(CCCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1ccccc1.
What is the InChIKey of 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one?
The InChIKey is MCFWJVVIIHDYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-26(18-19-9-3-2-4-10-19)15-7-8-16-28-20-13-14-22-21-11-5-6-12-23(21)25(27)29-24(22)17-20/h2-6,9-14,17H,7-8,15-16,18H2,1H3.
What are the key properties of 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one?
3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one has a molecular weight of 387.48 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[benzyl(methyl)amino]butoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 78427338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).