(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one

C17H21BrO3 — CID 9028693

IUPAC(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
SMILESCCOc1cc(/C=C2\CCC[C@@H](C)C2=O)cc(Br)c1OC
InChIInChI=1S/C17H21BrO3/c1-4-21-15-10-12(9-14(18)17(15)20-3)8-13-7-5-6-11(2)16(13)19/h8-11H,4-7H2,1-3H3/b13-8+/t11-/m1/s1
InChIKeyJYRSEYYSKJHDPU-KAQJVSAMSA-N
MW353.26 g/mol
LogP4.63
Rot. Bonds4

About (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one

(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one (PubChem CID 9028693) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
PubChem CID9028693
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Name(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
SMILESCCOc1cc(/C=C2\CCC[C@@H](C)C2=O)cc(Br)c1OC
InChIInChI=1S/C17H21BrO3/c1-4-21-15-10-12(9-14(18)17(15)20-3)8-13-7-5-6-11(2)16(13)19/h8-11H,4-7H2,1-3H3/b13-8+/t11-/m1/s1
InChIKeyJYRSEYYSKJHDPU-KAQJVSAMSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
(2E,6Z)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 11838038
(2E,6E)-2,6-bis[(3-bromo-4,5-dimethoxyphenyl)methylidene]cyclohexan-1-one
CID 19655750
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
6-amino-1-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024559
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087483
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126087480
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(2E,6S)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042212

Frequently Asked Questions

What is the IUPAC name of (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one (CID 9028693) is (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one is CCOc1cc(/C=C2\CCC[C@@H](C)C2=O)cc(Br)c1OC.
What is the InChIKey of (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is JYRSEYYSKJHDPU-KAQJVSAMSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-4-21-15-10-12(9-14(18)17(15)20-3)8-13-7-5-6-11(2)16(13)19/h8-11H,4-7H2,1-3H3/b13-8+/t11-/m1/s1.
What are the key properties of (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 353.26 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 9028693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).