[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate

C29H24N4O10 — CID 126226335

IUPAC[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C29H24N4O10/c1-39-23-14-19(15-24(40-2)26(23)41-3)29(36)43-25-18(6-4-7-21(25)33(37)38)16-30-32-27(34)17-9-11-20(12-10-17)31-28(35)22-8-5-13-42-22/h4-16H,1-3H3,(H,31,35)(H,32,34)/b30-16+
InChIKeyUSHLXRNUGWHRHH-OKCVXOCRSA-N
MW588.53 g/mol
LogP4.45
Rot. Bonds11

About [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126226335) has the molecular formula C29H24N4O10 and a molecular weight of 588.53 g/mol. Its IUPAC name is [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
PubChem CID126226335
Molecular FormulaC29H24N4O10
Molecular Weight588.53 g/mol
Exact Mass588.15
IUPAC Name[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C29H24N4O10/c1-39-23-14-19(15-24(40-2)26(23)41-3)29(36)43-25-18(6-4-7-21(25)33(37)38)16-30-32-27(34)17-9-11-20(12-10-17)31-28(35)22-8-5-13-42-22/h4-16H,1-3H3,(H,31,35)(H,32,34)/b30-16+
InChIKeyUSHLXRNUGWHRHH-OKCVXOCRSA-N
XLogP4.45
TPSA180.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] furan-2-carboxylate
CID 126226562
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126229299
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate (CID 126226335) is [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(/C=N/NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is USHLXRNUGWHRHH-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H24N4O10/c1-39-23-14-19(15-24(40-2)26(23)41-3)29(36)43-25-18(6-4-7-21(25)33(37)38)16-30-32-27(34)17-9-11-20(12-10-17)31-28(35)22-8-5-13-42-22/h4-16H,1-3H3,(H,31,35)(H,32,34)/b30-16+.
What are the key properties of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 588.53 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126226335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).