5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C21H15Br2IN2O4 — CID 21376145

IUPAC5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC
InChIInChI=1S/C21H15Br2IN2O4/c1-3-5-29-20-16(24)6-12(7-17(20)28-4-2)11-25-26-21(27)18-9-13-8-14(22)10-15(23)19(13)30-18/h1,6-11H,4-5H2,2H3,(H,26,27)/b25-11-
InChIKeyLTWVXCOMKUKTNN-GATIEOLUSA-N
MW646.07 g/mol
LogP5.74
Rot. Bonds7

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

5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376145) has the molecular formula C21H15Br2IN2O4 and a molecular weight of 646.07 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376145
Molecular FormulaC21H15Br2IN2O4
Molecular Weight646.07 g/mol
Exact Mass643.84
IUPAC Name5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC
InChIInChI=1S/C21H15Br2IN2O4/c1-3-5-29-20-16(24)6-12(7-17(20)28-4-2)11-25-26-21(27)18-9-13-8-14(22)10-15(23)19(13)30-18/h1,6-11H,4-5H2,2H3,(H,26,27)/b25-11-
InChIKeyLTWVXCOMKUKTNN-GATIEOLUSA-N
XLogP5.74
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 55.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
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)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126016947
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-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
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376341
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025290

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376145) is 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is C#CCOc1c(I)cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OCC.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is LTWVXCOMKUKTNN-GATIEOLUSA-N. The full InChI is InChI=1S/C21H15Br2IN2O4/c1-3-5-29-20-16(24)6-12(7-17(20)28-4-2)11-25-26-21(27)18-9-13-8-14(22)10-15(23)19(13)30-18/h1,6-11H,4-5H2,2H3,(H,26,27)/b25-11-.
What are the key properties of 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 646.07 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).