bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid

C22H28Cl2N4O10 — CID 19169518

IUPACbis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid
SMILESCc1cc(OCC(=O)NN)ccc1Cl.Cc1cc(OCC(=O)NN)ccc1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C9H11ClN2O2.C4H6O6/c2*1-6-4-7(2-3-8(6)10)14-5-9(13)12-11;5-1(3(7)8)2(6)4(9)10/h2*2-4H,5,11H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFNMWOVFMMQKMPV-UHFFFAOYSA-N
MW579.39 g/mol
LogP-0.09
Rot. Bonds9

About bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid

bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid (PubChem CID 19169518) has the molecular formula C22H28Cl2N4O10 and a molecular weight of 579.39 g/mol. Its IUPAC name is bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid
PubChem CID19169518
Molecular FormulaC22H28Cl2N4O10
Molecular Weight579.39 g/mol
Exact Mass578.12
IUPAC Namebis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid
SMILESCc1cc(OCC(=O)NN)ccc1Cl.Cc1cc(OCC(=O)NN)ccc1Cl.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/2C9H11ClN2O2.C4H6O6/c2*1-6-4-7(2-3-8(6)10)14-5-9(13)12-11;5-1(3(7)8)2(6)4(9)10/h2*2-4H,5,11H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFNMWOVFMMQKMPV-UHFFFAOYSA-N
XLogP-0.09
TPSA243.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;bis(2-(4-methylphenoxy)acetohydrazide)
CID 19169514
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
2-(4-chloro-3-methylphenoxy)-N-(2-hydroxybutyl)acetamide
CID 66937964
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 51492437
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
N-(3-aminobutyl)-2-(4-chloro-3-methylphenoxy)acetamide;hydrochloride
CID 119497344
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid?
The IUPAC name of bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid (CID 19169518) is bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid.
What is the SMILES notation for bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid?
The canonical SMILES for bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid is Cc1cc(OCC(=O)NN)ccc1Cl.Cc1cc(OCC(=O)NN)ccc1Cl.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid?
The InChIKey is FNMWOVFMMQKMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11ClN2O2.C4H6O6/c2*1-6-4-7(2-3-8(6)10)14-5-9(13)12-11;5-1(3(7)8)2(6)4(9)10/h2*2-4H,5,11H2,1H3,(H,12,13);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid?
bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid has a molecular weight of 579.39 g/mol, XLogP of -0.09, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-chloro-3-methylphenoxy)acetohydrazide);2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 19169518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).