methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C20H14ClN3O6 — CID 3980033

IUPACmethyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)o2)ccc1Cl
InChIInChI=1S/C20H14ClN3O6/c1-29-20(26)16-10-12(5-7-17(16)21)18-8-6-15(30-18)11-22-23-19(25)13-3-2-4-14(9-13)24(27)28/h2-11H,1H3,(H,23,25)
InChIKeyWPDJAULNGKMDOX-UHFFFAOYSA-N
MW427.80 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 3980033) has the molecular formula C20H14ClN3O6 and a molecular weight of 427.80 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID3980033
Molecular FormulaC20H14ClN3O6
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Namemethyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)o2)ccc1Cl
InChIInChI=1S/C20H14ClN3O6/c1-29-20(26)16-10-12(5-7-17(16)21)18-8-6-15(30-18)11-22-23-19(25)13-3-2-4-14(9-13)24(27)28/h2-11H,1H3,(H,23,25)
InChIKeyWPDJAULNGKMDOX-UHFFFAOYSA-N
XLogP4.06
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 54.06
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'}

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Related Compounds

methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
3-iodo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846761
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 3980033) is methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is WPDJAULNGKMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O6/c1-29-20(26)16-10-12(5-7-17(16)21)18-8-6-15(30-18)11-22-23-19(25)13-3-2-4-14(9-13)24(27)28/h2-11H,1H3,(H,23,25).
What are the key properties of methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 427.80 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3980033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).