5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C23H13Cl5N2O3 — CID 126028772

IUPAC5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H13Cl5N2O3/c24-15-2-4-20-14(8-15)9-21(33-20)23(31)30-29-10-13-6-18(27)22(19(28)7-13)32-11-12-1-3-16(25)17(26)5-12/h1-10H,11H2,(H,30,31)/b29-10+
InChIKeyIFIDNBXYIFSJHG-VYVUJPJFSA-N
MW542.63 g/mol
LogP8.04
Rot. Bonds6

About 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126028772) has the molecular formula C23H13Cl5N2O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126028772
Molecular FormulaC23H13Cl5N2O3
Molecular Weight542.63 g/mol
Exact Mass539.94
IUPAC Name5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H13Cl5N2O3/c24-15-2-4-20-14(8-15)9-21(33-20)23(31)30-29-10-13-6-18(27)22(19(28)7-13)32-11-12-1-3-16(25)17(26)5-12/h1-10H,11H2,(H,30,31)/b29-10+
InChIKeyIFIDNBXYIFSJHG-VYVUJPJFSA-N
XLogP8.04
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 58.04
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

5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022815
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126339267
5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126194050
5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126031279
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126030679
5-chloro-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137150800
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126028772) is 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is IFIDNBXYIFSJHG-VYVUJPJFSA-N. The full InChI is InChI=1S/C23H13Cl5N2O3/c24-15-2-4-20-14(8-15)9-21(33-20)23(31)30-29-10-13-6-18(27)22(19(28)7-13)32-11-12-1-3-16(25)17(26)5-12/h1-10H,11H2,(H,30,31)/b29-10+.
What are the key properties of 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 8.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126028772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).