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

C32H37NO2 — CID 54437358

IUPAC4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37NO2/c1-6-29(25-13-14-26-20-24-10-7-8-11-27(24)22-35-31(26)21-25)33(5)19-9-12-30(34)23-15-17-28(18-16-23)32(2,3)4/h7-8,10-11,13-18,20-21H,6,9,12,19,22H2,1-5H3
InChIKeyWLRAZCSIZXUKJC-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.82
Rot. Bonds7

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

4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one (PubChem CID 54437358) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one
PubChem CID54437358
Molecular FormulaC32H37NO2
Molecular Weight467.65 g/mol
Exact Mass467.28
IUPAC Name4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H37NO2/c1-6-29(25-13-14-26-20-24-10-7-8-11-27(24)22-35-31(26)21-25)33(5)19-9-12-30(34)23-15-17-28(18-16-23)32(2,3)4/h7-8,10-11,13-18,20-21H,6,9,12,19,22H2,1-5H3
InChIKeyWLRAZCSIZXUKJC-UHFFFAOYSA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one?
The IUPAC name of 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one (CID 54437358) is 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one.
What is the SMILES notation for 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one?
The canonical SMILES for 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one?
The InChIKey is WLRAZCSIZXUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO2/c1-6-29(25-13-14-26-20-24-10-7-8-11-27(24)22-35-31(26)21-25)33(5)19-9-12-30(34)23-15-17-28(18-16-23)32(2,3)4/h7-8,10-11,13-18,20-21H,6,9,12,19,22H2,1-5H3.
What are the key properties of 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one?
4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one has a molecular weight of 467.65 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one is sourced from PubChem (CID 54437358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).