5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

C20H18Br2N2O4 — CID 21376372

IUPAC5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c1OC(C)C
InChIInChI=1S/C20H18Br2N2O4/c1-11(2)27-19-12(5-4-6-16(19)26-3)10-23-24-20(25)17-8-13-7-14(21)9-15(22)18(13)28-17/h4-11H,1-3H3,(H,24,25)/b23-10-
InChIKeyXFKBZBYGIPHYJS-RMORIDSASA-N
MW510.18 g/mol
LogP5.52
Rot. Bonds6

About 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376372) has the molecular formula C20H18Br2N2O4 and a molecular weight of 510.18 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21376372
Molecular FormulaC20H18Br2N2O4
Molecular Weight510.18 g/mol
Exact Mass507.96
IUPAC Name5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c1OC(C)C
InChIInChI=1S/C20H18Br2N2O4/c1-11(2)27-19-12(5-4-6-16(19)26-3)10-23-24-20(25)17-8-13-7-14(21)9-15(22)18(13)28-17/h4-11H,1-3H3,(H,24,25)/b23-10-
InChIKeyXFKBZBYGIPHYJS-RMORIDSASA-N
XLogP5.52
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.18
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917
1-(3-bromophenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 126027268
5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018488
5,7-dibromo-N-[(Z)-(1-methylindol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376041
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 9015602
N-[(Z)-anthracen-9-ylmethylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
CID 21375519

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21376372) is 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is COc1cccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c1OC(C)C.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is XFKBZBYGIPHYJS-RMORIDSASA-N. The full InChI is InChI=1S/C20H18Br2N2O4/c1-11(2)27-19-12(5-4-6-16(19)26-3)10-23-24-20(25)17-8-13-7-14(21)9-15(22)18(13)28-17/h4-11H,1-3H3,(H,24,25)/b23-10-.
What are the key properties of 5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 510.18 g/mol, XLogP of 5.52, 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-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).