3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one

C24H20N2O4 — CID 50741694

IUPAC3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\CC/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H20N2O4/c1-15(19-13-17-7-3-5-9-21(17)29-23(19)27)25-11-12-26-16(2)20-14-18-8-4-6-10-22(18)30-24(20)28/h3-10,13-14H,11-12H2,1-2H3/b25-15+,26-16+
InChIKeyLODANQOMOLDODE-RYQLWAFASA-N
MW400.43 g/mol
LogP4.22
Rot. Bonds5

About 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one

3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one (PubChem CID 50741694) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
PubChem CID50741694
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\CC/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H20N2O4/c1-15(19-13-17-7-3-5-9-21(17)29-23(19)27)25-11-12-26-16(2)20-14-18-8-4-6-10-22(18)30-24(20)28/h3-10,13-14H,11-12H2,1-2H3/b25-15+,26-16+
InChIKeyLODANQOMOLDODE-RYQLWAFASA-N
XLogP4.22
TPSA85.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
CID 95242333
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
CID 75541771
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
CID 5387144

Frequently Asked Questions

What is the IUPAC name of 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one?
The IUPAC name of 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one (CID 50741694) is 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one is C/C(=N\CC/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one?
The InChIKey is LODANQOMOLDODE-RYQLWAFASA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15(19-13-17-7-3-5-9-21(17)29-23(19)27)25-11-12-26-16(2)20-14-18-8-4-6-10-22(18)30-24(20)28/h3-10,13-14H,11-12H2,1-2H3/b25-15+,26-16+.
What are the key properties of 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one?
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one has a molecular weight of 400.43 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 50741694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).