(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one

C21H20F2O3 — CID 9042227

IUPAC(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@H](c3ccccc3)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H20F2O3/c1-25-19-13-14(10-11-18(19)26-21(22)23)12-16-8-5-9-17(20(16)24)15-6-3-2-4-7-15/h2-4,6-7,10-13,17,21H,5,8-9H2,1H3/b16-12+/t17-/m1/s1
InChIKeyYWOBHSNEMWZUCS-NWNNTGRJSA-N
MW358.38 g/mol
LogP5.22
Rot. Bonds5

About (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one

(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one (PubChem CID 9042227) has the molecular formula C21H20F2O3 and a molecular weight of 358.38 g/mol. Its IUPAC name is (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
PubChem CID9042227
Molecular FormulaC21H20F2O3
Molecular Weight358.38 g/mol
Exact Mass358.14
IUPAC Name(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@H](c3ccccc3)C2=O)ccc1OC(F)F
InChIInChI=1S/C21H20F2O3/c1-25-19-13-14(10-11-18(19)26-21(22)23)12-16-8-5-9-17(20(16)24)15-6-3-2-4-7-15/h2-4,6-7,10-13,17,21H,5,8-9H2,1H3/b16-12+/t17-/m1/s1
InChIKeyYWOBHSNEMWZUCS-NWNNTGRJSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 55.22
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-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042212
(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042236
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1-benzothiophen-3-one
CID 1286647
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(5S,8R,9S,10S,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567328
(5E)-2-cyclopentylimino-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 136857990
(3Z)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-fluorothiochromen-4-one
CID 7945748
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
(6E)-2-[(3,4-dimethylphenyl)methyl]-6-[(3-methoxy-4-methylphenyl)methylidene]cyclohexan-1-one
CID 163302819
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010

Frequently Asked Questions

What is the IUPAC name of (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one?
The IUPAC name of (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one (CID 9042227) is (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one?
The canonical SMILES for (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one is COc1cc(/C=C2\CCC[C@H](c3ccccc3)C2=O)ccc1OC(F)F.
What is the InChIKey of (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one?
The InChIKey is YWOBHSNEMWZUCS-NWNNTGRJSA-N. The full InChI is InChI=1S/C21H20F2O3/c1-25-19-13-14(10-11-18(19)26-21(22)23)12-16-8-5-9-17(20(16)24)15-6-3-2-4-7-15/h2-4,6-7,10-13,17,21H,5,8-9H2,1H3/b16-12+/t17-/m1/s1.
What are the key properties of (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one?
(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one has a molecular weight of 358.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one is sourced from PubChem (CID 9042227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).