5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one

C33H39NO2 — CID 54248816

IUPAC5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H39NO2/c1-6-30(26-14-15-27-21-25-11-7-8-12-28(25)23-36-32(27)22-26)34(5)20-10-9-13-31(35)24-16-18-29(19-17-24)33(2,3)4/h7-8,11-12,14-19,21-22H,6,9-10,13,20,23H2,1-5H3
InChIKeyQVGKSBJSZVDHSF-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.21
Rot. Bonds8

About 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one

5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one (PubChem CID 54248816) has the molecular formula C33H39NO2 and a molecular weight of 481.68 g/mol. Its IUPAC name is 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one
PubChem CID54248816
Molecular FormulaC33H39NO2
Molecular Weight481.68 g/mol
Exact Mass481.30
IUPAC Name5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H39NO2/c1-6-30(26-14-15-27-21-25-11-7-8-12-28(25)23-36-32(27)22-26)34(5)20-10-9-13-31(35)24-16-18-29(19-17-24)33(2,3)4/h7-8,11-12,14-19,21-22H,6,9-10,13,20,23H2,1-5H3
InChIKeyQVGKSBJSZVDHSF-UHFFFAOYSA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one?
The IUPAC name of 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one (CID 54248816) is 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one.
What is the SMILES notation for 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one?
The canonical SMILES for 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one?
The InChIKey is QVGKSBJSZVDHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO2/c1-6-30(26-14-15-27-21-25-11-7-8-12-28(25)23-36-32(27)22-26)34(5)20-10-9-13-31(35)24-16-18-29(19-17-24)33(2,3)4/h7-8,11-12,14-19,21-22H,6,9-10,13,20,23H2,1-5H3.
What are the key properties of 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one?
5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one has a molecular weight of 481.68 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one is sourced from PubChem (CID 54248816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).