[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate

C27H20N4O7 — CID 126228378

IUPAC[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C27H20N4O7/c1-17-4-2-5-19(14-17)27(34)38-23-12-11-22(31(35)36)15-20(23)16-28-30-25(32)18-7-9-21(10-8-18)29-26(33)24-6-3-13-37-24/h2-16H,1H3,(H,29,33)(H,30,32)/b28-16+
InChIKeyARRRADHRACATRW-LQKURTRISA-N
MW512.48 g/mol
LogP4.73
Rot. Bonds8

About [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate

[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate (PubChem CID 126228378) has the molecular formula C27H20N4O7 and a molecular weight of 512.48 g/mol. Its IUPAC name is [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
PubChem CID126228378
Molecular FormulaC27H20N4O7
Molecular Weight512.48 g/mol
Exact Mass512.13
IUPAC Name[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C27H20N4O7/c1-17-4-2-5-19(14-17)27(34)38-23-12-11-22(31(35)36)15-20(23)16-28-30-25(32)18-7-9-21(10-8-18)29-26(33)24-6-3-13-37-24/h2-16H,1H3,(H,29,33)(H,30,32)/b28-16+
InChIKeyARRRADHRACATRW-LQKURTRISA-N
XLogP4.73
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-[[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] furan-2-carboxylate
CID 126223494
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-methylbenzoate
CID 126225967
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-acetyloxy-3-methoxybenzoate
CID 126226492
[4-chloro-2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224283
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 3-methoxybenzoate
CID 126230398
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126226335
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate?
The IUPAC name of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate (CID 126228378) is [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate?
The canonical SMILES for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1.
What is the InChIKey of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate?
The InChIKey is ARRRADHRACATRW-LQKURTRISA-N. The full InChI is InChI=1S/C27H20N4O7/c1-17-4-2-5-19(14-17)27(34)38-23-12-11-22(31(35)36)15-20(23)16-28-30-25(32)18-7-9-21(10-8-18)29-26(33)24-6-3-13-37-24/h2-16H,1H3,(H,29,33)(H,30,32)/b28-16+.
What are the key properties of [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate?
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate has a molecular weight of 512.48 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate is sourced from PubChem (CID 126228378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).