3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide

C21H16N2O4 — CID 9464399

IUPAC3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
SMILESC/C(=N/NC(=O)c1oc2ccccc2c1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O4/c1-12-15-8-4-6-10-18(15)26-19(12)20(24)23-22-13(2)16-11-14-7-3-5-9-17(14)27-21(16)25/h3-11H,1-2H3,(H,23,24)/b22-13-
InChIKeyPYAIZTCNNNLFRW-XKZIYDEJSA-N
MW360.37 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide

3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 9464399) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
PubChem CID9464399
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
SMILESC/C(=N/NC(=O)c1oc2ccccc2c1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O4/c1-12-15-8-4-6-10-18(15)26-19(12)20(24)23-22-13(2)16-11-14-7-3-5-9-17(14)27-21(16)25/h3-11H,1-2H3,(H,23,24)/b22-13-
InChIKeyPYAIZTCNNNLFRW-XKZIYDEJSA-N
XLogP4.00
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9259414
N-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 135800336
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
CID 5387144
3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
CID 9464531
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9397289
2-[4-[(Z)-C-methyl-N-[(3-methyl-1-benzofuran-2-carbonyl)amino]carbonimidoyl]phenoxy]acetate
CID 9464288
N-(benzhydrylideneamino)-2-oxochromene-3-carboxamide
CID 18284060
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
N-[2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl]-2-oxochromene-3-carboxamide
CID 16814897
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide (CID 9464399) is 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide is C/C(=N/NC(=O)c1oc2ccccc2c1C)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is PYAIZTCNNNLFRW-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-12-15-8-4-6-10-18(15)26-19(12)20(24)23-22-13(2)16-11-14-7-3-5-9-17(14)27-21(16)25/h3-11H,1-2H3,(H,23,24)/b22-13-.
What are the key properties of 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide?
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9464399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).