3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one

C18H14FNO3 — CID 177375369

IUPAC3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\OCc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14FNO3/c1-12(20-22-11-13-6-8-15(19)9-7-13)16-10-14-4-2-3-5-17(14)23-18(16)21/h2-10H,11H2,1H3/b20-12+
InChIKeyBMGAUZBSWRWOQB-UDWIEESQSA-N
MW311.31 g/mol
LogP3.87
Rot. Bonds4

About 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one

3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 177375369) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
PubChem CID177375369
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\OCc1ccc(F)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14FNO3/c1-12(20-22-11-13-6-8-15(19)9-7-13)16-10-14-4-2-3-5-17(14)23-18(16)21/h2-10H,11H2,1H3/b20-12+
InChIKeyBMGAUZBSWRWOQB-UDWIEESQSA-N
XLogP3.87
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-2-yl)-N-[[4-[[1-(1-benzofuran-2-yl)ethylideneamino]oxymethyl]phenyl]methoxy]ethanimine
CID 3593438
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one
CID 123265462
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
(E)-1-(1-benzofuran-2-yl)-N-[(2,6-difluorophenyl)methoxy]ethanimine
CID 139086407
3-[(2S,3R)-3-(4-fluorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11449734
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
N-[(2R)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 6557653
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one (CID 177375369) is 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one is C/C(=N\OCc1ccc(F)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is BMGAUZBSWRWOQB-UDWIEESQSA-N. The full InChI is InChI=1S/C18H14FNO3/c1-12(20-22-11-13-6-8-15(19)9-7-13)16-10-14-4-2-3-5-17(14)23-18(16)21/h2-10H,11H2,1H3/b20-12+.
What are the key properties of 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one?
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 311.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 177375369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).