6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one

C25H25Cl2NO2 — CID 58328983

IUPAC6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one
SMILESO=C(CCCNc1ccc(Cl)c(Cl)c1)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25Cl2NO2/c26-24-15-11-21(17-25(24)27)28-16-4-7-22(29)12-8-19-9-13-23(14-10-19)30-18-20-5-2-1-3-6-20/h1-3,5-6,9-11,13-15,17,28H,4,7-8,12,16,18H2
InChIKeyWCAWFOUFHMTJCL-UHFFFAOYSA-N
MW442.39 g/mol
LogP6.97
Rot. Bonds11

About 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one

6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one (PubChem CID 58328983) has the molecular formula C25H25Cl2NO2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one.

Molecular Properties

Compound Name6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one
PubChem CID58328983
Molecular FormulaC25H25Cl2NO2
Molecular Weight442.39 g/mol
Exact Mass441.13
IUPAC Name6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one
SMILESO=C(CCCNc1ccc(Cl)c(Cl)c1)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H25Cl2NO2/c26-24-15-11-21(17-25(24)27)28-16-4-7-22(29)12-8-19-9-13-23(14-10-19)30-18-20-5-2-1-3-6-20/h1-3,5-6,9-11,13-15,17,28H,4,7-8,12,16,18H2
InChIKeyWCAWFOUFHMTJCL-UHFFFAOYSA-N
XLogP6.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dichloroanilino)-1-[4-(methylsulfonylmethyl)phenoxy]pentan-2-one
CID 58328934
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)propanamide
CID 19220831
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
3-(3-chloroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109038069
1-N,3-N-bis(3,4-dichlorophenyl)-5-phenylmethoxybenzene-1,3-dicarboxamide
CID 10303103
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline
CID 165346094
5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
N-(3,4-dichlorophenyl)-4-(2-phenylethoxy)benzamide
CID 4956327
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
N-(3,4-dichlorophenyl)-3-(4-ethoxyphenyl)propanamide
CID 19226004

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one?
The IUPAC name of 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one (CID 58328983) is 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one.
What is the SMILES notation for 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one?
The canonical SMILES for 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one is O=C(CCCNc1ccc(Cl)c(Cl)c1)CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one?
The InChIKey is WCAWFOUFHMTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c26-24-15-11-21(17-25(24)27)28-16-4-7-22(29)12-8-19-9-13-23(14-10-19)30-18-20-5-2-1-3-6-20/h1-3,5-6,9-11,13-15,17,28H,4,7-8,12,16,18H2.
What are the key properties of 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one?
6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one has a molecular weight of 442.39 g/mol, XLogP of 6.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichloroanilino)-1-(4-phenylmethoxyphenyl)hexan-3-one is sourced from PubChem (CID 58328983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).