5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid

C20H15ClN2O5 — CID 58586325

IUPAC5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
SMILESCc1ccc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1C(=O)O
InChIInChI=1S/C20H15ClN2O5/c1-11-2-4-13(9-15(11)19(24)25)23-22-10-14-5-7-18(28-14)12-3-6-17(21)16(8-12)20(26)27/h2-10,23H,1H3,(H,24,25)(H,26,27)/b22-10+
InChIKeyRXBQFSMXOQNQEA-LSHDLFTRSA-N
MW398.80 g/mol
LogP4.75
Rot. Bonds6

About 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid

5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid (PubChem CID 58586325) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
PubChem CID58586325
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
SMILESCc1ccc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1C(=O)O
InChIInChI=1S/C20H15ClN2O5/c1-11-2-4-13(9-15(11)19(24)25)23-22-10-14-5-7-18(28-14)12-3-6-17(21)16(8-12)20(26)27/h2-10,23H,1H3,(H,24,25)(H,26,27)/b22-10+
InChIKeyRXBQFSMXOQNQEA-LSHDLFTRSA-N
XLogP4.75
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.75
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

5-[(2E)-2-[[5-(2-carboxyphenyl)furan-2-yl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126223635
2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126267693
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
2-chloro-5-[5-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 2880979
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 17246224
5-[5-[[(2-methoxyphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 3267718
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130
2-chloro-5-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 98161444
(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 50886478
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid (CID 58586325) is 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid is Cc1ccc(N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1C(=O)O.
What is the InChIKey of 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid?
The InChIKey is RXBQFSMXOQNQEA-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-11-2-4-13(9-15(11)19(24)25)23-22-10-14-5-7-18(28-14)12-3-6-17(21)16(8-12)20(26)27/h2-10,23H,1H3,(H,24,25)(H,26,27)/b22-10+.
What are the key properties of 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid?
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid has a molecular weight of 398.80 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid is sourced from PubChem (CID 58586325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).