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

C20H18BrIN2O3 — CID 126018488

IUPAC5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)Oc1ccccc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C20H18BrIN2O3/c1-3-12(2)26-17-7-5-4-6-13(17)11-23-24-20(25)18-9-14-8-15(21)10-16(22)19(14)27-18/h4-12H,3H2,1-2H3,(H,24,25)/b23-11-/t12-/m0/s1
InChIKeyOZVKURMVJVLTNQ-QNEYSMKTSA-N
MW541.18 g/mol
LogP5.74
Rot. Bonds6

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

5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126018488) has the molecular formula C20H18BrIN2O3 and a molecular weight of 541.18 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126018488
Molecular FormulaC20H18BrIN2O3
Molecular Weight541.18 g/mol
Exact Mass539.95
IUPAC Name5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)Oc1ccccc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C20H18BrIN2O3/c1-3-12(2)26-17-7-5-4-6-13(17)11-23-24-20(25)18-9-14-8-15(21)10-16(22)19(14)27-18/h4-12H,3H2,1-2H3,(H,24,25)/b23-11-/t12-/m0/s1
InChIKeyOZVKURMVJVLTNQ-QNEYSMKTSA-N
XLogP5.74
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.18
LogP ≤ 55.74
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)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015756
5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019339
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022755
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-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376372
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
5-bromo-7-iodo-N-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5227780
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126023406
5-bromo-N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015678
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126018488) is 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CC[C@H](C)Oc1ccccc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is OZVKURMVJVLTNQ-QNEYSMKTSA-N. The full InChI is InChI=1S/C20H18BrIN2O3/c1-3-12(2)26-17-7-5-4-6-13(17)11-23-24-20(25)18-9-14-8-15(21)10-16(22)19(14)27-18/h4-12H,3H2,1-2H3,(H,24,25)/b23-11-/t12-/m0/s1.
What are the key properties of 5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 541.18 g/mol, XLogP of 5.74, 6 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-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126018488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).