1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone

C26H26ClNO — CID 121146584

IUPAC1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClNO/c27-25-15-13-23(14-16-25)24-8-4-5-17-28(19-24)26(29)18-20-9-11-22(12-10-20)21-6-2-1-3-7-21/h1-3,6-7,9-16,24H,4-5,8,17-19H2
InChIKeyJZQHMZHJAHWJDQ-UHFFFAOYSA-N
MW403.95 g/mol
LogP6.35
Rot. Bonds4

About 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone

1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 121146584) has the molecular formula C26H26ClNO and a molecular weight of 403.95 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID121146584
Molecular FormulaC26H26ClNO
Molecular Weight403.95 g/mol
Exact Mass403.17
IUPAC Name1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClNO/c27-25-15-13-23(14-16-25)24-8-4-5-17-28(19-24)26(29)18-20-9-11-22(12-10-20)21-6-2-1-3-7-21/h1-3,6-7,9-16,24H,4-5,8,17-19H2
InChIKeyJZQHMZHJAHWJDQ-UHFFFAOYSA-N
XLogP6.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 59261795
1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110289396
3-[(3R)-1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 25452719
3-(4-chlorophenyl)-N-(naphthalen-1-ylmethyl)azepane-1-carboxamide
CID 121146736
1-[3-(4-chlorophenyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 118779777
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone (CID 121146584) is 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone is O=C(Cc1ccc(-c2ccccc2)cc1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is JZQHMZHJAHWJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO/c27-25-15-13-23(14-16-25)24-8-4-5-17-28(19-24)26(29)18-20-9-11-22(12-10-20)21-6-2-1-3-7-21/h1-3,6-7,9-16,24H,4-5,8,17-19H2.
What are the key properties of 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone?
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 403.95 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 121146584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).