N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C22H17BrN2O4 — CID 91970189

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCOc1cc(Br)c(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)cc1OC
InChIInChI=1S/C22H17BrN2O4/c1-27-19-9-14(17(23)11-20(19)28-2)12-24-25-22(26)21-10-16-15-6-4-3-5-13(15)7-8-18(16)29-21/h3-12H,1-2H3,(H,25,26)
InChIKeyQCPDXEMDQFPAGL-UHFFFAOYSA-N
MW453.29 g/mol
LogP5.13
Rot. Bonds5

About N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 91970189) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID91970189
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCOc1cc(Br)c(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)cc1OC
InChIInChI=1S/C22H17BrN2O4/c1-27-19-9-14(17(23)11-20(19)28-2)12-24-25-22(26)21-10-16-15-6-4-3-5-13(15)7-8-18(16)29-21/h3-12H,1-2H3,(H,25,26)
InChIKeyQCPDXEMDQFPAGL-UHFFFAOYSA-N
XLogP5.13
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 5430737
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003029
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
N-[(Z)-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6026439
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3976610

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 91970189) is N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is COc1cc(Br)c(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)cc1OC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is QCPDXEMDQFPAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-27-19-9-14(17(23)11-20(19)28-2)12-24-25-22(26)21-10-16-15-6-4-3-5-13(15)7-8-18(16)29-21/h3-12H,1-2H3,(H,25,26).
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 453.29 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 91970189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).