4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C20H16ClN3O4 — CID 126368332

IUPAC4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C20H16ClN3O4/c21-15-5-7-16(8-6-15)22-12-19(25)24-23-11-17-9-10-18(28-17)13-1-3-14(4-2-13)20(26)27/h1-11,22H,12H2,(H,24,25)(H,26,27)/b23-11-
InChIKeyMBLPYTYDKPCHEJ-KSEXSDGBSA-N
MW397.82 g/mol
LogP3.86
Rot. Bonds7

About 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126368332) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126368332
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C20H16ClN3O4/c21-15-5-7-16(8-6-15)22-12-19(25)24-23-11-17-9-10-18(28-17)13-1-3-14(4-2-13)20(26)27/h1-11,22H,12H2,(H,24,25)(H,26,27)/b23-11-
InChIKeyMBLPYTYDKPCHEJ-KSEXSDGBSA-N
XLogP3.86
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126182695
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6872153
2-(4-bromoanilino)-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126356740
2-(4-chloroanilino)-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126369010
2-(4-chloroanilino)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 690289
4-amino-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 18283704

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126368332) is 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(CNc1ccc(Cl)cc1)N/N=C\c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is MBLPYTYDKPCHEJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-15-5-7-16(8-6-15)22-12-19(25)24-23-11-17-9-10-18(28-17)13-1-3-14(4-2-13)20(26)27/h1-11,22H,12H2,(H,24,25)(H,26,27)/b23-11-.
What are the key properties of 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 397.82 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126368332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).