(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C21H23NO4 — CID 1128179

IUPAC(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C21H23NO4/c1-24-19-7-4-14(5-8-19)15-10-17(12-18(23)11-15)22-16-6-9-20(25-2)21(13-16)26-3/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyMXGZWLMJXSOVAE-HNNXBMFYSA-N
MW353.42 g/mol
LogP4.15
Rot. Bonds6

About (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 1128179) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID1128179
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C21H23NO4/c1-24-19-7-4-14(5-8-19)15-10-17(12-18(23)11-15)22-16-6-9-20(25-2)21(13-16)26-3/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1
InChIKeyMXGZWLMJXSOVAE-HNNXBMFYSA-N
XLogP4.15
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 800726
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 3134430
(5R)-5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 1128178
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
(5R)-5-(furan-2-yl)-3-(4-methoxyanilino)cyclohex-2-en-1-one
CID 797847
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
(5R)-5-(4-methoxyphenyl)-3-[(E)-prop-1-enyl]cyclohex-2-en-1-one
CID 42628142
1-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)hydrazine
CID 67614674

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 1128179) is (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is MXGZWLMJXSOVAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-19-7-4-14(5-8-19)15-10-17(12-18(23)11-15)22-16-6-9-20(25-2)21(13-16)26-3/h4-9,12-13,15,22H,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 353.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 1128179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).