[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone

C19H18Cl3NO — CID 121146499

IUPAC[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl3NO/c20-15-6-4-13(5-7-15)14-3-1-2-10-23(12-14)19(24)17-9-8-16(21)11-18(17)22/h4-9,11,14H,1-3,10,12H2
InChIKeyKXWCRTJPZJFUNZ-UHFFFAOYSA-N
MW382.72 g/mol
LogP6.06
Rot. Bonds2

About [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone

[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 121146499) has the molecular formula C19H18Cl3NO and a molecular weight of 382.72 g/mol. Its IUPAC name is [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
PubChem CID121146499
Molecular FormulaC19H18Cl3NO
Molecular Weight382.72 g/mol
Exact Mass381.05
IUPAC Name[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl3NO/c20-15-6-4-13(5-7-15)14-3-1-2-10-23(12-14)19(24)17-9-8-16(21)11-18(17)22/h4-9,11,14H,1-3,10,12H2
InChIKeyKXWCRTJPZJFUNZ-UHFFFAOYSA-N
XLogP6.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.72
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone (CID 121146499) is [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is KXWCRTJPZJFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO/c20-15-6-4-13(5-7-15)14-3-1-2-10-23(12-14)19(24)17-9-8-16(21)11-18(17)22/h4-9,11,14H,1-3,10,12H2.
What are the key properties of [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone?
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 382.72 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 121146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).