5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C27H17ClI2N2O3 — CID 126031279

IUPAC5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C27H17ClI2N2O3/c28-20-8-9-24-19(12-20)13-25(35-24)27(33)32-31-14-16-10-22(29)26(23(30)11-16)34-15-18-6-3-5-17-4-1-2-7-21(17)18/h1-14H,15H2,(H,32,33)/b31-14+
InChIKeyUUSMUSJOTIXGJZ-XAZZYMPDSA-N
MW706.71 g/mol
LogP7.79
Rot. Bonds6

About 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126031279) has the molecular formula C27H17ClI2N2O3 and a molecular weight of 706.71 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126031279
Molecular FormulaC27H17ClI2N2O3
Molecular Weight706.71 g/mol
Exact Mass705.90
IUPAC Name5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C27H17ClI2N2O3/c28-20-8-9-24-19(12-20)13-25(35-24)27(33)32-31-14-16-10-22(29)26(23(30)11-16)34-15-18-6-3-5-17-4-1-2-7-21(17)18/h1-14H,15H2,(H,32,33)/b31-14+
InChIKeyUUSMUSJOTIXGJZ-XAZZYMPDSA-N
XLogP7.79
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.71
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028451
5-chloro-N-[(E)-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126022815
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126021466
N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 6011240
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
N-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4099852
ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375541

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126031279) is 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(I)c(OCc2cccc3ccccc23)c(I)c1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is UUSMUSJOTIXGJZ-XAZZYMPDSA-N. The full InChI is InChI=1S/C27H17ClI2N2O3/c28-20-8-9-24-19(12-20)13-25(35-24)27(33)32-31-14-16-10-22(29)26(23(30)11-16)34-15-18-6-3-5-17-4-1-2-7-21(17)18/h1-14H,15H2,(H,32,33)/b31-14+.
What are the key properties of 5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 706.71 g/mol, XLogP of 7.79, 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-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126031279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).