5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide

C19H15BrN2O5 — CID 126107454

IUPAC5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)c1cc3cc(Br)ccc3o1)OCO2
InChIInChI=1S/C19H15BrN2O5/c1-2-24-15-8-17-16(25-10-26-17)7-12(15)9-21-22-19(23)18-6-11-5-13(20)3-4-14(11)27-18/h3-9H,2,10H2,1H3,(H,22,23)/b21-9-
InChIKeyVLUPNXJWOSLVKX-NKVSQWTQSA-N
MW431.24 g/mol
LogP4.09
Rot. Bonds5

About 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126107454) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126107454
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc2c(cc1/C=N\NC(=O)c1cc3cc(Br)ccc3o1)OCO2
InChIInChI=1S/C19H15BrN2O5/c1-2-24-15-8-17-16(25-10-26-17)7-12(15)9-21-22-19(23)18-6-11-5-13(20)3-4-14(11)27-18/h3-9H,2,10H2,1H3,(H,22,23)/b21-9-
InChIKeyVLUPNXJWOSLVKX-NKVSQWTQSA-N
XLogP4.09
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
5-bromo-N-[(Z)-(2,4,6-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5433414
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 126107454) is 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc2c(cc1/C=N\NC(=O)c1cc3cc(Br)ccc3o1)OCO2.
What is the InChIKey of 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is VLUPNXJWOSLVKX-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-2-24-15-8-17-16(25-10-26-17)7-12(15)9-21-22-19(23)18-6-11-5-13(20)3-4-14(11)27-18/h3-9H,2,10H2,1H3,(H,22,23)/b21-9-.
What are the key properties of 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 431.24 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126107454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).