5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C22H16BrIN2O3 — CID 126019339

IUPAC5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C22H16BrIN2O3/c1-2-28-19-8-7-13-5-3-4-6-16(13)17(19)12-25-26-22(27)20-10-14-9-15(23)11-18(24)21(14)29-20/h3-12H,2H2,1H3,(H,26,27)/b25-12-
InChIKeyKKSDZZMLDQPJCE-ROTLSHHCSA-N
MW563.19 g/mol
LogP6.12
Rot. Bonds5

About 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126019339) has the molecular formula C22H16BrIN2O3 and a molecular weight of 563.19 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126019339
Molecular FormulaC22H16BrIN2O3
Molecular Weight563.19 g/mol
Exact Mass561.94
IUPAC Name5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C22H16BrIN2O3/c1-2-28-19-8-7-13-5-3-4-6-16(13)17(19)12-25-26-22(27)20-10-14-9-15(23)11-18(24)21(14)29-20/h3-12H,2H2,1H3,(H,26,27)/b25-12-
InChIKeyKKSDZZMLDQPJCE-ROTLSHHCSA-N
XLogP6.12
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.19
LogP ≤ 56.12
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-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025290
4-[[1-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 21376297
5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376301
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)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018488
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519
5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015663
5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018856

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126019339) is 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is KKSDZZMLDQPJCE-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H16BrIN2O3/c1-2-28-19-8-7-13-5-3-4-6-16(13)17(19)12-25-26-22(27)20-10-14-9-15(23)11-18(24)21(14)29-20/h3-12H,2H2,1H3,(H,26,27)/b25-12-.
What are the key properties of 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 563.19 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126019339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).