[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C27H20N4O8 — CID 126231345

IUPAC[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccco3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N4O8/c1-37-24-14-17(7-12-22(24)39-27(34)18-8-10-21(11-9-18)31(35)36)16-28-30-25(32)19-4-2-5-20(15-19)29-26(33)23-6-3-13-38-23/h2-16H,1H3,(H,29,33)(H,30,32)
InChIKeyOYZZHUMDMRABDA-UHFFFAOYSA-N
MW528.48 g/mol
LogP4.43
Rot. Bonds9

About [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126231345) has the molecular formula C27H20N4O8 and a molecular weight of 528.48 g/mol. Its IUPAC name is [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID126231345
Molecular FormulaC27H20N4O8
Molecular Weight528.48 g/mol
Exact Mass528.13
IUPAC Name[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccco3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N4O8/c1-37-24-14-17(7-12-22(24)39-27(34)18-8-10-21(11-9-18)31(35)36)16-28-30-25(32)19-4-2-5-20(15-19)29-26(33)23-6-3-13-38-23/h2-16H,1H3,(H,29,33)(H,30,32)
InChIKeyOYZZHUMDMRABDA-UHFFFAOYSA-N
XLogP4.43
TPSA162.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126228073
[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126233458
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126230370
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126231895
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126232530
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126231345) is [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccco3)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is OYZZHUMDMRABDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O8/c1-37-24-14-17(7-12-22(24)39-27(34)18-8-10-21(11-9-18)31(35)36)16-28-30-25(32)19-4-2-5-20(15-19)29-26(33)23-6-3-13-38-23/h2-16H,1H3,(H,29,33)(H,30,32).
What are the key properties of [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 528.48 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126231345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).