3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide

C22H14N2O3 — CID 9464642

IUPAC3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)oc2ccccc12
InChIInChI=1S/C22H14N2O3/c1-12-14-8-2-3-11-17(14)27-21(12)22(26)24-23-19-15-9-4-6-13-7-5-10-16(18(13)15)20(19)25/h2-11H,1H3,(H,24,26)/b23-19-
InChIKeyWTFJPCJURZYBLT-NMWGTECJSA-N
MW354.37 g/mol
LogP4.22
Rot. Bonds2

About 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide

3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide (PubChem CID 9464642) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide
PubChem CID9464642
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)oc2ccccc12
InChIInChI=1S/C22H14N2O3/c1-12-14-8-2-3-11-17(14)27-21(12)22(26)24-23-19-15-9-4-6-13-7-5-10-16(18(13)15)20(19)25/h2-11H,1H3,(H,24,26)/b23-19-
InChIKeyWTFJPCJURZYBLT-NMWGTECJSA-N
XLogP4.22
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

methyl N-[(2-oxoacenaphthylen-1-ylidene)amino]carbamate
CID 2489180
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
3-methyl-N-[[(2R)-2-methylcyclohexylidene]amino]-1-benzofuran-2-carboxamide
CID 9464639
3-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-1-benzofuran-2-carboxamide
CID 9464616
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9259414
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464574
N-[(Z)-(4-bromophenyl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464455
3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
CID 9464531
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 43357642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide (CID 9464642) is 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N/N=C2\C(=O)c3cccc4cccc2c34)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide?
The InChIKey is WTFJPCJURZYBLT-NMWGTECJSA-N. The full InChI is InChI=1S/C22H14N2O3/c1-12-14-8-2-3-11-17(14)27-21(12)22(26)24-23-19-15-9-4-6-13-7-5-10-16(18(13)15)20(19)25/h2-11H,1H3,(H,24,26)/b23-19-.
What are the key properties of 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide?
3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9464642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).