(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol

C24H30ClNO2 — CID 69339889

IUPAC(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
SMILESCOc1cccc(/C=C2\CCCC(CN(C)C)C2(O)Cc2ccccc2Cl)c1
InChIInChI=1S/C24H30ClNO2/c1-26(2)17-21-11-7-10-20(14-18-8-6-12-22(15-18)28-3)24(21,27)16-19-9-4-5-13-23(19)25/h4-6,8-9,12-15,21,27H,7,10-11,16-17H2,1-3H3/b20-14+
InChIKeyAAKKOCAYXDWXJV-XSFVSMFZSA-N
MW399.96 g/mol
LogP5.07
Rot. Bonds6

About (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol

(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol (PubChem CID 69339889) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol.

Molecular Properties

Compound Name(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
PubChem CID69339889
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol
SMILESCOc1cccc(/C=C2\CCCC(CN(C)C)C2(O)Cc2ccccc2Cl)c1
InChIInChI=1S/C24H30ClNO2/c1-26(2)17-21-11-7-10-20(14-18-8-6-12-22(15-18)28-3)24(21,27)16-19-9-4-5-13-23(19)25/h4-6,8-9,12-15,21,27H,7,10-11,16-17H2,1-3H3/b20-14+
InChIKeyAAKKOCAYXDWXJV-XSFVSMFZSA-N
XLogP5.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol?
The IUPAC name of (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol (CID 69339889) is (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol.
What is the SMILES notation for (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol?
The canonical SMILES for (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol is COc1cccc(/C=C2\CCCC(CN(C)C)C2(O)Cc2ccccc2Cl)c1.
What is the InChIKey of (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol?
The InChIKey is AAKKOCAYXDWXJV-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-26(2)17-21-11-7-10-20(14-18-8-6-12-22(15-18)28-3)24(21,27)16-19-9-4-5-13-23(19)25/h4-6,8-9,12-15,21,27H,7,10-11,16-17H2,1-3H3/b20-14+.
What are the key properties of (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol?
(6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol has a molecular weight of 399.96 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-1-[(2-chlorophenyl)methyl]-2-[(dimethylamino)methyl]-6-[(3-methoxyphenyl)methylidene]cyclohexan-1-ol is sourced from PubChem (CID 69339889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).