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

C22H23BrN2O5 — CID 126193862

IUPACN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC(C)C)c(OC)c3)cc2c1
InChIInChI=1S/C22H23BrN2O5/c1-5-28-16-6-7-18-15(10-16)11-20(30-18)22(26)25-24-12-14-8-17(23)21(29-13(2)3)19(9-14)27-4/h6-13H,5H2,1-4H3,(H,25,26)/b24-12+
InChIKeySMKPARRNCUZYEK-WYMPLXKRSA-N
MW475.34 g/mol
LogP5.15
Rot. Bonds8

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

N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193862) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126193862
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC(C)C)c(OC)c3)cc2c1
InChIInChI=1S/C22H23BrN2O5/c1-5-28-16-6-7-18-15(10-16)11-20(30-18)22(26)25-24-12-14-8-17(23)21(29-13(2)3)19(9-14)27-4/h6-13H,5H2,1-4H3,(H,25,26)/b24-12+
InChIKeySMKPARRNCUZYEK-WYMPLXKRSA-N
XLogP5.15
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.15
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

N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194447
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148839
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194531
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 126194635

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193862) is N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OC(C)C)c(OC)c3)cc2c1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is SMKPARRNCUZYEK-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-5-28-16-6-7-18-15(10-16)11-20(30-18)22(26)25-24-12-14-8-17(23)21(29-13(2)3)19(9-14)27-4/h6-13H,5H2,1-4H3,(H,25,26)/b24-12+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).