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

C21H23NO3 — CID 820873

IUPAC(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCOc1ccccc1NC1=CC(=O)C[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C21H23NO3/c1-3-25-21-7-5-4-6-20(21)22-17-12-16(13-18(23)14-17)15-8-10-19(24-2)11-9-15/h4-11,14,16,22H,3,12-13H2,1-2H3/t16-/m0/s1
InChIKeyUOGTUBWMGWCDSO-INIZCTEOSA-N
MW337.42 g/mol
LogP4.54
Rot. Bonds6

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

(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 820873) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID820873
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCOc1ccccc1NC1=CC(=O)C[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C21H23NO3/c1-3-25-21-7-5-4-6-20(21)22-17-12-16(13-18(23)14-17)15-8-10-19(24-2)11-9-15/h4-11,14,16,22H,3,12-13H2,1-2H3/t16-/m0/s1
InChIKeyUOGTUBWMGWCDSO-INIZCTEOSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
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
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
(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
(4R,7S)-4-(2-ethoxyphenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645169
(6S,9R)-6-(2-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011569
(5R)-5-(furan-2-yl)-3-(4-methoxyanilino)cyclohex-2-en-1-one
CID 797847
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 820873) is (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is CCOc1ccccc1NC1=CC(=O)C[C@@H](c2ccc(OC)cc2)C1.
What is the InChIKey of (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is UOGTUBWMGWCDSO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-25-21-7-5-4-6-20(21)22-17-12-16(13-18(23)14-17)15-8-10-19(24-2)11-9-15/h4-11,14,16,22H,3,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 337.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 820873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).