methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C20H14ClN3O6 — CID 5430133

IUPACmethyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
InChIInChI=1S/C20H14ClN3O6/c1-29-20(26)16-8-4-13(10-17(16)21)18-9-7-15(30-18)11-22-23-19(25)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25)/b22-11-
InChIKeyYZHMHWSZUQETCG-JJFYIABZSA-N
MW427.80 g/mol
LogP4.06
Rot. Bonds6

About methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 5430133) has the molecular formula C20H14ClN3O6 and a molecular weight of 427.80 g/mol. Its IUPAC name is methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID5430133
Molecular FormulaC20H14ClN3O6
Molecular Weight427.80 g/mol
Exact Mass427.06
IUPAC Namemethyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
InChIInChI=1S/C20H14ClN3O6/c1-29-20(26)16-8-4-13(10-17(16)21)18-9-7-15(30-18)11-22-23-19(25)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25)/b22-11-
InChIKeyYZHMHWSZUQETCG-JJFYIABZSA-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

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
4-[5-[[(4-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 4060449
methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126015136
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
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-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 5430133) is methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=N\NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is YZHMHWSZUQETCG-JJFYIABZSA-N. The full InChI is InChI=1S/C20H14ClN3O6/c1-29-20(26)16-8-4-13(10-17(16)21)18-9-7-15(30-18)11-22-23-19(25)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25)/b22-11-.
What are the key properties of methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 2-chloro-4-[5-[(Z)-[(4-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-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5430133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).