[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

C26H22Br2N2O7 — CID 126143780

IUPAC[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)COC3)cc(OC)c1OC
InChIInChI=1S/C26H22Br2N2O7/c1-33-21-8-16(9-22(34-2)24(21)35-3)26(32)37-23-17(7-19(27)10-20(23)28)11-29-30-25(31)14-4-5-15-12-36-13-18(15)6-14/h4-11H,12-13H2,1-3H3,(H,30,31)
InChIKeyXSNLUWSULNNPND-UHFFFAOYSA-N
MW634.28 g/mol
LogP5.25
Rot. Bonds8

About [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126143780) has the molecular formula C26H22Br2N2O7 and a molecular weight of 634.28 g/mol. Its IUPAC name is [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID126143780
Molecular FormulaC26H22Br2N2O7
Molecular Weight634.28 g/mol
Exact Mass631.98
IUPAC Name[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)COC3)cc(OC)c1OC
InChIInChI=1S/C26H22Br2N2O7/c1-33-21-8-16(9-22(34-2)24(21)35-3)26(32)37-23-17(7-19(27)10-20(23)28)11-29-30-25(31)14-4-5-15-12-36-13-18(15)6-14/h4-11H,12-13H2,1-3H3,(H,30,31)
InChIKeyXSNLUWSULNNPND-UHFFFAOYSA-N
XLogP5.25
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4,6-dibromophenyl] 3,4,5-trimethoxybenzoate
CID 4566974
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 126142241
[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6078387
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126323011
[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3097823
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 110505804
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126399209
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126143780) is [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc3c(c2)COC3)cc(OC)c1OC.
What is the InChIKey of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is XSNLUWSULNNPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N2O7/c1-33-21-8-16(9-22(34-2)24(21)35-3)26(32)37-23-17(7-19(27)10-20(23)28)11-29-30-25(31)14-4-5-15-12-36-13-18(15)6-14/h4-11H,12-13H2,1-3H3,(H,30,31).
What are the key properties of [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 634.28 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126143780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).