5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C20H18BrIN2O4 — CID 21169957

IUPAC5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc(Br)c(I)cc3o2)ccc1OC(C)C
InChIInChI=1S/C20H18BrIN2O4/c1-11(2)27-16-5-4-12(6-18(16)26-3)10-23-24-20(25)19-8-13-7-14(21)15(22)9-17(13)28-19/h4-11H,1-3H3,(H,24,25)/b23-10+
InChIKeyYWSPSEOKYSTLQB-AUEPDCJTSA-N
MW557.18 g/mol
LogP5.36
Rot. Bonds6

About 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21169957) has the molecular formula C20H18BrIN2O4 and a molecular weight of 557.18 g/mol. Its IUPAC name is 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21169957
Molecular FormulaC20H18BrIN2O4
Molecular Weight557.18 g/mol
Exact Mass555.95
IUPAC Name5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc3cc(Br)c(I)cc3o2)ccc1OC(C)C
InChIInChI=1S/C20H18BrIN2O4/c1-11(2)27-16-5-4-12(6-18(16)26-3)10-23-24-20(25)19-8-13-7-14(21)15(22)9-17(13)28-19/h4-11H,1-3H3,(H,24,25)/b23-10+
InChIKeyYWSPSEOKYSTLQB-AUEPDCJTSA-N
XLogP5.36
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.18
LogP ≤ 55.36
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

7-methoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3842687
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 6882841
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
4-methoxy-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 40551611
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194531
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024307
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433423
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215777
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21169957) is 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc3cc(Br)c(I)cc3o2)ccc1OC(C)C.
What is the InChIKey of 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is YWSPSEOKYSTLQB-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H18BrIN2O4/c1-11(2)27-16-5-4-12(6-18(16)26-3)10-23-24-20(25)19-8-13-7-14(21)15(22)9-17(13)28-19/h4-11H,1-3H3,(H,24,25)/b23-10+.
What are the key properties of 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 557.18 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-iodo-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21169957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).