5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C21H16Cl2N2O4 — CID 126030679

IUPAC5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OCC
InChIInChI=1S/C21H16Cl2N2O4/c1-3-7-28-20-16(23)8-13(9-18(20)27-4-2)12-24-25-21(26)19-11-14-10-15(22)5-6-17(14)29-19/h1,5-6,8-12H,4,7H2,2H3,(H,25,26)/b24-12+
InChIKeyVHXYZHMQUGHTOJ-WYMPLXKRSA-N
MW431.28 g/mol
LogP4.91
Rot. Bonds7

About 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126030679) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126030679
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OCC
InChIInChI=1S/C21H16Cl2N2O4/c1-3-7-28-20-16(23)8-13(9-18(20)27-4-2)12-24-25-21(26)19-11-14-10-15(22)5-6-17(14)29-19/h1,5-6,8-12H,4,7H2,2H3,(H,25,26)/b24-12+
InChIKeyVHXYZHMQUGHTOJ-WYMPLXKRSA-N
XLogP4.91
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137150800
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876463
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169499
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126341657
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126030679) is 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is C#CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc1OCC.
What is the InChIKey of 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is VHXYZHMQUGHTOJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-3-7-28-20-16(23)8-13(9-18(20)27-4-2)12-24-25-21(26)19-11-14-10-15(22)5-6-17(14)29-19/h1,5-6,8-12H,4,7H2,2H3,(H,25,26)/b24-12+.
What are the key properties of 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 431.28 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126030679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).