2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C20H15ClN2O5 — CID 126267693

IUPAC2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C20H15ClN2O5/c21-16-8-6-13(10-15(16)20(26)27)17-9-7-14(28-17)11-22-23-19(25)18(24)12-4-2-1-3-5-12/h1-11,18,24H,(H,23,25)(H,26,27)/b22-11-/t18-/m0/s1
InChIKeyDLPPMEUPFLQSHP-JGVLGKFESA-N
MW398.80 g/mol
LogP3.48
Rot. Bonds6

About 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126267693) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126267693
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)ccc1Cl
InChIInChI=1S/C20H15ClN2O5/c21-16-8-6-13(10-15(16)20(26)27)17-9-7-14(28-17)11-22-23-19(25)18(24)12-4-2-1-3-5-12/h1-11,18,24H,(H,23,25)(H,26,27)/b22-11-/t18-/m0/s1
InChIKeyDLPPMEUPFLQSHP-JGVLGKFESA-N
XLogP3.48
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 ≤ 53.48
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

N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 3398887
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2831961
2-[5-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269614
2-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269619
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379998
2-chloro-5-[5-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5445831
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325
2-chloro-4-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3269130
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126267693) is 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cc(-c2ccc(/C=N\NC(=O)[C@@H](O)c3ccccc3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is DLPPMEUPFLQSHP-JGVLGKFESA-N. The full InChI is InChI=1S/C20H15ClN2O5/c21-16-8-6-13(10-15(16)20(26)27)17-9-7-14(28-17)11-22-23-19(25)18(24)12-4-2-1-3-5-12/h1-11,18,24H,(H,23,25)(H,26,27)/b22-11-/t18-/m0/s1.
What are the key properties of 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 398.80 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126267693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).