N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C21H14Cl2N2O3 — CID 1003029

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-20-13(8-14(22)9-17(20)23)11-24-25-21(26)19-10-16-15-5-3-2-4-12(15)6-7-18(16)28-19/h2-11H,1H3,(H,25,26)
InChIKeyQPABADFVZSHSFI-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.67
Rot. Bonds4

About N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 1003029) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID1003029
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C21H14Cl2N2O3/c1-27-20-13(8-14(22)9-17(20)23)11-24-25-21(26)19-10-16-15-5-3-2-4-12(15)6-7-18(16)28-19/h2-11H,1H3,(H,25,26)
InChIKeyQPABADFVZSHSFI-UHFFFAOYSA-N
XLogP5.67
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876463
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1027402
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
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
2-bromo-N-[4-[[(3,5-dichloro-2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3473423

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 1003029) is N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is COc1c(Cl)cc(Cl)cc1C=NNC(=O)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is QPABADFVZSHSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-27-20-13(8-14(22)9-17(20)23)11-24-25-21(26)19-10-16-15-5-3-2-4-12(15)6-7-18(16)28-19/h2-11H,1H3,(H,25,26).
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 413.26 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 1003029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).