3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one

C18H20N2O3 — CID 135401380

IUPAC3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C18H20N2O3/c1-2-14(19-23)16-17(21)13-10-6-7-11-15(13)20(18(16)22)12-8-4-3-5-9-12/h3-5,8-9,21,23H,2,6-7,10-11H2,1H3/b19-14+
InChIKeyWMFPWFUGAKYJDY-XMHGGMMESA-N
MW312.37 g/mol
LogP3.01
Rot. Bonds3

About 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one

3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 135401380) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID135401380
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C18H20N2O3/c1-2-14(19-23)16-17(21)13-10-6-7-11-15(13)20(18(16)22)12-8-4-3-5-9-12/h3-5,8-9,21,23H,2,6-7,10-11H2,1H3/b19-14+
InChIKeyWMFPWFUGAKYJDY-XMHGGMMESA-N
XLogP3.01
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-(1-hydroxyiminoethyl)-1,6-diphenyl-1,2-dihydropyridin-2-one
CID 135454245
4-hydroxy-3-isopropyl-1-phenyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CID 54682888
6-tert-butyl-3-(N-ethoxyethanimidoyl)-4-hydroxy-1-phenyl-2(1H)-pyridinone
CID 135401326
5-ethyl-4-hydroxy-3-(N-hydroxyethanimidoyl)-1,6-diphenyl-2(1H)-pyridinone
CID 135401327
3-(N-ethoxyethanimidoyl)-4-hydroxy-6-isopropyl-1-phenyl-2(1H)-pyridinone
CID 135401339
4-hydroxy-3-(N-hydroxyethanimidoyl)-5-methyl-1,6-diphenyl-2(1H)-pyridinone
CID 135401361
3-(N-ethoxyethanimidoyl)-4-hydroxy-1,6-diphenyl-2(1H)-pyridinone
CID 135401362
3-[N-(allyloxy)ethanimidoyl]-4-hydroxy-5-methyl-1,6-diphenyl-2(1H)-pyridinone
CID 135473442
3-[N-(allyloxy)ethanimidoyl]-5-ethyl-4-hydroxy-1,6-diphenyl-2(1H)-pyridinone
CID 135473445
3-[N-(benzyloxy)ethanimidoyl]-4-hydroxy-6-isopropyl-1-phenyl-2(1H)-pyridinone
CID 135401416
3-(N-ethoxyethanimidoyl)-5-ethyl-4-hydroxy-1,6-diphenyl-2(1H)-pyridinone
CID 135473446
4-hydroxy-1-phenyl-5,6,7,8-tetrahydro-2(1H)-quinolinone
CID 54680924

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one (CID 135401380) is 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one is CC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2.
What is the InChIKey of 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is WMFPWFUGAKYJDY-XMHGGMMESA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-14(19-23)16-17(21)13-10-6-7-11-15(13)20(18(16)22)12-8-4-3-5-9-12/h3-5,8-9,21,23H,2,6-7,10-11H2,1H3/b19-14+.
What are the key properties of 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one?
3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 312.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-4-hydroxy-1-phenyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 135401380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).