[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C33H25Br2N3O7 — CID 126414028

IUPAC[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C33H25Br2N3O7/c1-19-3-4-20(2)38(19)24-6-8-25(9-7-24)41-17-26-10-12-29(44-26)32(39)37-36-16-22-13-23(34)15-27(35)31(22)45-33(40)21-5-11-28-30(14-21)43-18-42-28/h3-16H,17-18H2,1-2H3,(H,37,39)/b36-16-
InChIKeyPXKBCWFUNRLXPX-HTVDVWKISA-N
MW735.38 g/mol
LogP7.50
Rot. Bonds9

About [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126414028) has the molecular formula C33H25Br2N3O7 and a molecular weight of 735.38 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID126414028
Molecular FormulaC33H25Br2N3O7
Molecular Weight735.38 g/mol
Exact Mass733.01
IUPAC Name[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C33H25Br2N3O7/c1-19-3-4-20(2)38(19)24-6-8-25(9-7-24)41-17-26-10-12-29(44-26)32(39)37-36-16-22-13-23(34)15-27(35)31(22)45-33(40)21-5-11-28-30(14-21)43-18-42-28/h3-16H,17-18H2,1-2H3,(H,37,39)/b36-16-
InChIKeyPXKBCWFUNRLXPX-HTVDVWKISA-N
XLogP7.50
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.38
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405988
N-[(E)-[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126408718
[4-bromo-2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126412158
(2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126410406
N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126408382
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 137058304
[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-chlorobenzoate
CID 126414067
[2,4-dibromo-6-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 2833211
[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
CID 126409553
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407143
N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406392
N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405374

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126414028) is [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C\c3cc(Br)cc(Br)c3OC(=O)c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is PXKBCWFUNRLXPX-HTVDVWKISA-N. The full InChI is InChI=1S/C33H25Br2N3O7/c1-19-3-4-20(2)38(19)24-6-8-25(9-7-24)41-17-26-10-12-29(44-26)32(39)37-36-16-22-13-23(34)15-27(35)31(22)45-33(40)21-5-11-28-30(14-21)43-18-42-28/h3-16H,17-18H2,1-2H3,(H,37,39)/b36-16-.
What are the key properties of [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 735.38 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126414028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).