(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one

C19H17Cl4NO — CID 102187564

IUPAC(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl4NO/c20-11-5-7-13(16(22)9-11)19(14-3-1-2-4-18(14)25)24-12-6-8-15(21)17(23)10-12/h5-10,14,19,24H,1-4H2/t14-,19+/m0/s1
InChIKeyGNNMIOBBJKRTFW-IFXJQAMLSA-N
MW417.16 g/mol
LogP7.21
Rot. Bonds4

About (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one

(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one (PubChem CID 102187564) has the molecular formula C19H17Cl4NO and a molecular weight of 417.16 g/mol. Its IUPAC name is (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
PubChem CID102187564
Molecular FormulaC19H17Cl4NO
Molecular Weight417.16 g/mol
Exact Mass415.01
IUPAC Name(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl4NO/c20-11-5-7-13(16(22)9-11)19(14-3-1-2-4-18(14)25)24-12-6-8-15(21)17(23)10-12/h5-10,14,19,24H,1-4H2/t14-,19+/m0/s1
InChIKeyGNNMIOBBJKRTFW-IFXJQAMLSA-N
XLogP7.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.16
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one (CID 102187564) is (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one?
The InChIKey is GNNMIOBBJKRTFW-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H17Cl4NO/c20-11-5-7-13(16(22)9-11)19(14-3-1-2-4-18(14)25)24-12-6-8-15(21)17(23)10-12/h5-10,14,19,24H,1-4H2/t14-,19+/m0/s1.
What are the key properties of (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one?
(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one has a molecular weight of 417.16 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 102187564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).