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

C20H15ClN2O4 — CID 996559

IUPAC4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C20H15ClN2O4/c1-12-2-4-13(5-3-12)19(24)23-22-11-15-7-9-18(27-15)16-10-14(20(25)26)6-8-17(16)21/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyNASSZUSMISLQAZ-UHFFFAOYSA-N
MW382.80 g/mol
LogP4.37
Rot. Bonds5

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

4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 996559) has the molecular formula C20H15ClN2O4 and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID996559
Molecular FormulaC20H15ClN2O4
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC Name4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1
InChIInChI=1S/C20H15ClN2O4/c1-12-2-4-13(5-3-12)19(24)23-22-11-15-7-9-18(27-15)16-10-14(20(25)26)6-8-17(16)21/h2-11H,1H3,(H,23,24)(H,25,26)
InChIKeyNASSZUSMISLQAZ-UHFFFAOYSA-N
XLogP4.37
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
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
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
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-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-hydroxybenzamide
CID 5409337
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347
N-[(Z)-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5438171

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 996559) is 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(C(=O)NN=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)cc1.
What is the InChIKey of 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is NASSZUSMISLQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4/c1-12-2-4-13(5-3-12)19(24)23-22-11-15-7-9-18(27-15)16-10-14(20(25)26)6-8-17(16)21/h2-11H,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 382.80 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 996559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).