N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C19H16Br2N2O4 — CID 126193167

IUPACN-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC)c(Br)c3)cc2c1
InChIInChI=1S/C19H16Br2N2O4/c1-3-26-13-4-5-16-12(8-13)9-17(27-16)19(24)23-22-10-11-6-14(20)18(25-2)15(21)7-11/h4-10H,3H2,1-2H3,(H,23,24)/b22-10+
InChIKeyJOAMJSLSOCQPPU-LSHDLFTRSA-N
MW496.16 g/mol
LogP5.13
Rot. Bonds6

About N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193167) has the molecular formula C19H16Br2N2O4 and a molecular weight of 496.16 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126193167
Molecular FormulaC19H16Br2N2O4
Molecular Weight496.16 g/mol
Exact Mass493.95
IUPAC NameN-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC)c(Br)c3)cc2c1
InChIInChI=1S/C19H16Br2N2O4/c1-3-26-13-4-5-16-12(8-13)9-17(27-16)19(24)23-22-10-11-6-14(20)18(25-2)15(21)7-11/h4-10H,3H2,1-2H3,(H,23,24)/b22-10+
InChIKeyJOAMJSLSOCQPPU-LSHDLFTRSA-N
XLogP5.13
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.16
LogP ≤ 55.13
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

N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 126194635
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194447
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840
N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194199
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193167) is N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC)c(Br)c3)cc2c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is JOAMJSLSOCQPPU-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H16Br2N2O4/c1-3-26-13-4-5-16-12(8-13)9-17(27-16)19(24)23-22-10-11-6-14(20)18(25-2)15(21)7-11/h4-10H,3H2,1-2H3,(H,23,24)/b22-10+.
What are the key properties of N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 496.16 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).