N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C21H15BrN2O2 — CID 6876424

IUPACN-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Br
InChIInChI=1S/C21H15BrN2O2/c1-13-6-7-14(10-18(13)22)12-23-24-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)26-20/h2-12H,1H3,(H,24,25)/b23-12+
InChIKeyRUGCPZLVYBHZJQ-FSJBWODESA-N
MW407.27 g/mol
LogP5.42
Rot. Bonds3

About N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 6876424) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID6876424
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC NameN-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Br
InChIInChI=1S/C21H15BrN2O2/c1-13-6-7-14(10-18(13)22)12-23-24-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)26-20/h2-12H,1H3,(H,24,25)/b23-12+
InChIKeyRUGCPZLVYBHZJQ-FSJBWODESA-N
XLogP5.42
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
3-[5-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoic acid
CID 91970185
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876463
copper N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzo[e][1]benzofuran-2-carboxamide
CID 86575254

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 6876424) is N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is RUGCPZLVYBHZJQ-FSJBWODESA-N. The full InChI is InChI=1S/C21H15BrN2O2/c1-13-6-7-14(10-18(13)22)12-23-24-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)26-20/h2-12H,1H3,(H,24,25)/b23-12+.
What are the key properties of N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 407.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 6876424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).