(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one

C20H19NO5 — CID 9042236

IUPAC(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H19NO5/c1-26-18-12-13(11-17(20(18)23)21(24)25)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1
InChIKeyGBRWFCLEIFBYAN-KMPOOHAWSA-N
MW353.37 g/mol
LogP4.23
Rot. Bonds4

About (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one

(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one (PubChem CID 9042236) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
PubChem CID9042236
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
SMILESCOc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H19NO5/c1-26-18-12-13(11-17(20(18)23)21(24)25)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1
InChIKeyGBRWFCLEIFBYAN-KMPOOHAWSA-N
XLogP4.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
CID 9042227
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 5350310
(5R)-3-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 135673689
(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028778
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(3Z)-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-methoxychromen-4-one
CID 47021523
1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6797022
(11S,14Z)-14-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124582933
N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116

Frequently Asked Questions

What is the IUPAC name of (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one?
The IUPAC name of (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one (CID 9042236) is (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one.
What is the SMILES notation for (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one?
The canonical SMILES for (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one is COc1cc(/C=C2\CCC[C@@H](c3ccccc3)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one?
The InChIKey is GBRWFCLEIFBYAN-KMPOOHAWSA-N. The full InChI is InChI=1S/C20H19NO5/c1-26-18-12-13(11-17(20(18)23)21(24)25)10-15-8-5-9-16(19(15)22)14-6-3-2-4-7-14/h2-4,6-7,10-12,16,23H,5,8-9H2,1H3/b15-10+/t16-/m0/s1.
What are the key properties of (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one?
(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one has a molecular weight of 353.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one is sourced from PubChem (CID 9042236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).