[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate

C21H17N3O6 — CID 4252784

IUPAC[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C=NNC(=O)c3ccoc3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O6/c1-13-11-16(5-8-19(13)24(27)28)21(26)30-17-6-3-15(4-7-17)12-22-23-20(25)18-9-10-29-14(18)2/h3-12H,1-2H3,(H,23,25)
InChIKeyJCUGALGDHNPJOX-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.79
Rot. Bonds6

About [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate

[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate (PubChem CID 4252784) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
PubChem CID4252784
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)Oc2ccc(C=NNC(=O)c3ccoc3C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H17N3O6/c1-13-11-16(5-8-19(13)24(27)28)21(26)30-17-6-3-15(4-7-17)12-22-23-20(25)18-9-10-29-14(18)2/h3-12H,1-2H3,(H,23,25)
InChIKeyJCUGALGDHNPJOX-UHFFFAOYSA-N
XLogP3.79
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5240816
N-[(Z)-[4-(4-chloro-2-nitrophenoxy)phenyl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359465
N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 3566459
[4-[[[2-(4-tert-butylphenyl)cyclopropanecarbonyl]hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate
CID 4204674
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 135781724
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6878666
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 5403994
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 4-iodo-1-methylpyrazole-5-carboxylate
CID 3697968
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 4122673
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
2-methyl-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]furan-3-carboxamide
CID 5412695
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate (CID 4252784) is [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)Oc2ccc(C=NNC(=O)c3ccoc3C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
The InChIKey is JCUGALGDHNPJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-13-11-16(5-8-19(13)24(27)28)21(26)30-17-6-3-15(4-7-17)12-22-23-20(25)18-9-10-29-14(18)2/h3-12H,1-2H3,(H,23,25).
What are the key properties of [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate?
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 407.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 4252784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).