N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide

C18H13Br2N3O4 — CID 21376390

IUPACN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
SMILESNC(=O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1
InChIInChI=1S/C18H13Br2N3O4/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)23-22-8-10-1-3-13(4-2-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,23,25)/b22-8-
InChIKeyQPZYCTPHWSSEKL-UYOCIXKTSA-N
MW495.13 g/mol
LogP3.59
Rot. Bonds6

About N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide

N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide (PubChem CID 21376390) has the molecular formula C18H13Br2N3O4 and a molecular weight of 495.13 g/mol. Its IUPAC name is N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
PubChem CID21376390
Molecular FormulaC18H13Br2N3O4
Molecular Weight495.13 g/mol
Exact Mass492.93
IUPAC NameN-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide
SMILESNC(=O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1
InChIInChI=1S/C18H13Br2N3O4/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)23-22-8-10-1-3-13(4-2-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,23,25)/b22-8-
InChIKeyQPZYCTPHWSSEKL-UYOCIXKTSA-N
XLogP3.59
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.13
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5,7-dibromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375524
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
5,7-dibromo-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375855
5-bromo-7-iodo-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126026601
2-[2-bromo-6-chloro-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21375797
(2S)-2-[4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126017287
5,7-dibromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375567
5,7-dibromo-N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375973
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
5-bromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6160019

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide (CID 21376390) is N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide is NC(=O)COc1ccc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1.
What is the InChIKey of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?
The InChIKey is QPZYCTPHWSSEKL-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H13Br2N3O4/c19-12-5-11-6-15(27-17(11)14(20)7-12)18(25)23-22-8-10-1-3-13(4-2-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,23,25)/b22-8-.
What are the key properties of N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide?
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide has a molecular weight of 495.13 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5,7-dibromo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).