5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C19H15Br2IN2O4 — CID 21375614

IUPAC5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1c(I)cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C19H15Br2IN2O4/c1-3-27-18-14(22)4-10(5-15(18)26-2)9-23-24-19(25)16-7-11-6-12(20)8-13(21)17(11)28-16/h4-9H,3H2,1-2H3,(H,24,25)/b23-9+
InChIKeyCVBWZXRRBGTJFM-NUGSKGIGSA-N
MW622.05 g/mol
LogP5.73
Rot. Bonds6

About 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375614) has the molecular formula C19H15Br2IN2O4 and a molecular weight of 622.05 g/mol. Its IUPAC name is 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21375614
Molecular FormulaC19H15Br2IN2O4
Molecular Weight622.05 g/mol
Exact Mass619.84
IUPAC Name5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1c(I)cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C19H15Br2IN2O4/c1-3-27-18-14(22)4-10(5-15(18)26-2)9-23-24-19(25)16-7-11-6-12(20)8-13(21)17(11)28-16/h4-9H,3H2,1-2H3,(H,24,25)/b23-9+
InChIKeyCVBWZXRRBGTJFM-NUGSKGIGSA-N
XLogP5.73
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.05
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376145
5,7-dibromo-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375541
5,7-dibromo-N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375931
5,7-dibromo-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375930
ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376341
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5,7-dibromo-N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376102
5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375861
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21375614) is 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1c(I)cc(/C=N/NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC.
What is the InChIKey of 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is CVBWZXRRBGTJFM-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H15Br2IN2O4/c1-3-27-18-14(22)4-10(5-15(18)26-2)9-23-24-19(25)16-7-11-6-12(20)8-13(21)17(11)28-16/h4-9H,3H2,1-2H3,(H,24,25)/b23-9+.
What are the key properties of 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 622.05 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).