methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C21H17ClN2O5 — CID 126002913

IUPACmethyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N\NC(=O)c3ccc(OC)cc3)o2)c1
InChIInChI=1S/C21H17ClN2O5/c1-27-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)17-11-14(21(26)28-2)5-9-18(17)22/h3-12H,1-2H3,(H,24,25)/b23-12-
InChIKeyCWKLUPGLAJHZBF-FMCGGJTJSA-N
MW412.83 g/mol
LogP4.16
Rot. Bonds6

About methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126002913) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID126002913
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Namemethyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2ccc(/C=N\NC(=O)c3ccc(OC)cc3)o2)c1
InChIInChI=1S/C21H17ClN2O5/c1-27-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)17-11-14(21(26)28-2)5-9-18(17)22/h3-12H,1-2H3,(H,24,25)/b23-12-
InChIKeyCWKLUPGLAJHZBF-FMCGGJTJSA-N
XLogP4.16
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
N-[(Z)-[5-(4-fluoro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methoxybenzamide
CID 126152303
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
4-bromo-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126338945
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 1390262
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 5409337

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126002913) is methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2ccc(/C=N\NC(=O)c3ccc(OC)cc3)o2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is CWKLUPGLAJHZBF-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-27-15-6-3-13(4-7-15)20(25)24-23-12-16-8-10-19(29-16)17-11-14(21(26)28-2)5-9-18(17)22/h3-12H,1-2H3,(H,24,25)/b23-12-.
What are the key properties of methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 412.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126002913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).