N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C23H14Cl2N2O3 — CID 6876463

IUPACN-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Cl
InChIInChI=1S/C23H14Cl2N2O3/c1-2-9-29-22-18(24)10-14(11-19(22)25)13-26-27-23(28)21-12-17-16-6-4-3-5-15(16)7-8-20(17)30-21/h1,3-8,10-13H,9H2,(H,27,28)/b26-13+
InChIKeyANETUNRLPOQFFD-LGJNPRDNSA-N
MW437.28 g/mol
LogP5.67
Rot. Bonds5

About N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 6876463) has the molecular formula C23H14Cl2N2O3 and a molecular weight of 437.28 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID6876463
Molecular FormulaC23H14Cl2N2O3
Molecular Weight437.28 g/mol
Exact Mass436.04
IUPAC NameN-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Cl
InChIInChI=1S/C23H14Cl2N2O3/c1-2-9-29-22-18(24)10-14(11-19(22)25)13-26-27-23(28)21-12-17-16-6-4-3-5-15(16)7-8-20(17)30-21/h1,3-8,10-13H,9H2,(H,27,28)/b26-13+
InChIKeyANETUNRLPOQFFD-LGJNPRDNSA-N
XLogP5.67
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003029
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126030679
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
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-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 135708636
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 6876463) is N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is C#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is ANETUNRLPOQFFD-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3/c1-2-9-29-22-18(24)10-14(11-19(22)25)13-26-27-23(28)21-12-17-16-6-4-3-5-15(16)7-8-20(17)30-21/h1,3-8,10-13H,9H2,(H,27,28)/b26-13+.
What are the key properties of N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 437.28 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 6876463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).