[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C27H23Br2N3O9 — CID 6078387

IUPAC[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(=O)NCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C27H23Br2N3O9/c1-36-21-8-15(9-22(37-2)25(21)38-3)26(34)30-12-23(33)32-31-11-16-6-17(28)10-18(29)24(16)41-27(35)14-4-5-19-20(7-14)40-13-39-19/h4-11H,12-13H2,1-3H3,(H,30,34)(H,32,33)/b31-11-
InChIKeyKHKGDAWWHYGFMT-VWDPFFEDSA-N
MW693.30 g/mol
LogP4.07
Rot. Bonds10

About [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6078387) has the molecular formula C27H23Br2N3O9 and a molecular weight of 693.30 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6078387
Molecular FormulaC27H23Br2N3O9
Molecular Weight693.30 g/mol
Exact Mass690.98
IUPAC Name[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(C(=O)NCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C27H23Br2N3O9/c1-36-21-8-15(9-22(37-2)25(21)38-3)26(34)30-12-23(33)32-31-11-16-6-17(28)10-18(29)24(16)41-27(35)14-4-5-19-20(7-14)40-13-39-19/h4-11H,12-13H2,1-3H3,(H,30,34)(H,32,33)/b31-11-
InChIKeyKHKGDAWWHYGFMT-VWDPFFEDSA-N
XLogP4.07
TPSA143.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.30
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 2833211
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3585836
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[2,4-dibromo-6-[(1,3-dihydro-2-benzofuran-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126143780
N-[2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 136909100
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798
[2-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methoxybenzoate
CID 126228152
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
N-[2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4528391
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 6078387) is [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C(=O)NCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is KHKGDAWWHYGFMT-VWDPFFEDSA-N. The full InChI is InChI=1S/C27H23Br2N3O9/c1-36-21-8-15(9-22(37-2)25(21)38-3)26(34)30-12-23(33)32-31-11-16-6-17(28)10-18(29)24(16)41-27(35)14-4-5-19-20(7-14)40-13-39-19/h4-11H,12-13H2,1-3H3,(H,30,34)(H,32,33)/b31-11-.
What are the key properties of [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 693.30 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).