2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C19H25NO3 — CID 135759040

IUPAC2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\OCC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H25NO3/c1-3-5-11-16(20-23-4-2)19-17(21)12-15(13-18(19)22)14-9-7-6-8-10-14/h6-10,15,21H,3-5,11-13H2,1-2H3/b20-16+
InChIKeyFLSBQNRVIOGBSH-CAPFRKAQSA-N
MW315.41 g/mol
LogP4.53
Rot. Bonds7

About 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135759040) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135759040
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCCC/C(=N\OCC)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C19H25NO3/c1-3-5-11-16(20-23-4-2)19-17(21)12-15(13-18(19)22)14-9-7-6-8-10-14/h6-10,15,21H,3-5,11-13H2,1-2H3/b20-16+
InChIKeyFLSBQNRVIOGBSH-CAPFRKAQSA-N
XLogP4.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
CID 135976876
2-(C-butyl-N-ethoxycarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137121331
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135702393
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
CID 135556893
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 135492483
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540340
2-hydroxy-6-oxo-4-phenylcyclohexene-1-carbodithioic acid
CID 135511326
cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174379584

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135759040) is 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCCC/C(=N\OCC)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is FLSBQNRVIOGBSH-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-5-11-16(20-23-4-2)19-17(21)12-15(13-18(19)22)14-9-7-6-8-10-14/h6-10,15,21H,3-5,11-13H2,1-2H3/b20-16+.
What are the key properties of 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 315.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135759040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).