4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H17ClN2O6 — CID 3487088

IUPAC4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1
InChIInChI=1S/C21H17ClN2O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)24-23-11-14-4-6-19(30-14)17-9-12(21(26)27)3-5-18(17)22/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyDDARPTAJETYVNL-UHFFFAOYSA-N
MW428.83 g/mol
LogP4.08
Rot. Bonds7

About 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3487088) has the molecular formula C21H17ClN2O6 and a molecular weight of 428.83 g/mol. Its IUPAC name is 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3487088
Molecular FormulaC21H17ClN2O6
Molecular Weight428.83 g/mol
Exact Mass428.08
IUPAC Name4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCOc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1
InChIInChI=1S/C21H17ClN2O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)24-23-11-14-4-6-19(30-14)17-9-12(21(26)27)3-5-18(17)22/h3-11H,1-2H3,(H,24,25)(H,26,27)
InChIKeyDDARPTAJETYVNL-UHFFFAOYSA-N
XLogP4.08
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.08
H-Bond Donors ≤ 52
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-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 1390262
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 17246224
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3487088) is 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is COc1cc(OC)cc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DDARPTAJETYVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O6/c1-28-15-7-13(8-16(10-15)29-2)20(25)24-23-11-14-4-6-19(30-14)17-9-12(21(26)27)3-5-18(17)22/h3-11H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 428.83 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3487088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).