2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one

C20H23NO3 — CID 173460854

IUPAC2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one
SMILESC=CCON=C(CC)C1=C(O)CC(C=Cc2ccccc2)CC1=O
InChIInChI=1S/C20H23NO3/c1-3-12-24-21-17(4-2)20-18(22)13-16(14-19(20)23)11-10-15-8-6-5-7-9-15/h3,5-11,16,22H,1,4,12-14H2,2H3
InChIKeyVVQVBXWHTZTTGJ-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.46
Rot. Bonds7

About 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one

2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one (PubChem CID 173460854) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one
PubChem CID173460854
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one
SMILESC=CCON=C(CC)C1=C(O)CC(C=Cc2ccccc2)CC1=O
InChIInChI=1S/C20H23NO3/c1-3-12-24-21-17(4-2)20-18(22)13-16(14-19(20)23)11-10-15-8-6-5-7-9-15/h3,5-11,16,22H,1,4,12-14H2,2H3
InChIKeyVVQVBXWHTZTTGJ-UHFFFAOYSA-N
XLogP4.46
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 137196060
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 136733865
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
CID 151274125
cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174379584
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
CID 174796434
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135783412
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one
CID 137091140
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
2-[(E)-N-[(E)-but-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfonylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137241605
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 136783603
(5R)-2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 137078095

Frequently Asked Questions

What is the IUPAC name of 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one (CID 173460854) is 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one is C=CCON=C(CC)C1=C(O)CC(C=Cc2ccccc2)CC1=O.
What is the InChIKey of 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one?
The InChIKey is VVQVBXWHTZTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-12-24-21-17(4-2)20-18(22)13-16(14-19(20)23)11-10-15-8-6-5-7-9-15/h3,5-11,16,22H,1,4,12-14H2,2H3.
What are the key properties of 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one?
2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one has a molecular weight of 325.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 173460854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).