2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one

C21H15ClN2O2 — CID 71739722

IUPAC2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H15ClN2O2/c1-13(23-24-16-7-4-6-15(22)11-16)18-12-19-17-8-3-2-5-14(17)9-10-20(19)26-21(18)25/h2-12,24H,1H3/b23-13+
InChIKeyKOBWRAZJNHKAFB-YDZHTSKRSA-N
MW362.82 g/mol
LogP5.44
Rot. Bonds3

About 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one

2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one (PubChem CID 71739722) has the molecular formula C21H15ClN2O2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
PubChem CID71739722
Molecular FormulaC21H15ClN2O2
Molecular Weight362.82 g/mol
Exact Mass362.08
IUPAC Name2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
SMILESC/C(=N\Nc1cccc(Cl)c1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C21H15ClN2O2/c1-13(23-24-16-7-4-6-15(22)11-16)18-12-19-17-8-3-2-5-14(17)9-10-20(19)26-21(18)25/h2-12,24H,1H3/b23-13+
InChIKeyKOBWRAZJNHKAFB-YDZHTSKRSA-N
XLogP5.44
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.82
LogP ≤ 55.44
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
CID 11473345
2-(3-chlorobenzoyl)benzo[f]chromen-3-one
CID 42637349
3-chloro-N-[1-(2,4-dichlorophenyl)ethylideneamino]aniline
CID 3541372
N-(2,5-dichlorophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3692477
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 176551010
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
CID 6989424
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
3-chloro-N-[(E)-1-quinoxalin-2-ylethylideneamino]aniline
CID 43835805
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one (CID 71739722) is 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one is C/C(=N\Nc1cccc(Cl)c1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one?
The InChIKey is KOBWRAZJNHKAFB-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15ClN2O2/c1-13(23-24-16-7-4-6-15(22)11-16)18-12-19-17-8-3-2-5-14(17)9-10-20(19)26-21(18)25/h2-12,24H,1H3/b23-13+.
What are the key properties of 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one?
2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one has a molecular weight of 362.82 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one is sourced from PubChem (CID 71739722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).