2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid

C21H22ClN3O4 — CID 51047598

IUPAC2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
SMILESO=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H22ClN3O4/c22-18-11-6-5-10-17(18)20(27)23-13-7-1-2-12-19(26)25-24-14-15-8-3-4-9-16(15)21(28)29/h3-6,8-11,14H,1-2,7,12-13H2,(H,23,27)(H,25,26)(H,28,29)/b24-14+
InChIKeyNVLDJPVDDABAME-ZVHZXABRSA-N
MW415.88 g/mol
LogP3.48
Rot. Bonds10

About 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid

2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid (PubChem CID 51047598) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
PubChem CID51047598
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid
SMILESO=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccccc1C(=O)O
InChIInChI=1S/C21H22ClN3O4/c22-18-11-6-5-10-17(18)20(27)23-13-7-1-2-12-19(26)25-24-14-15-8-3-4-9-16(15)21(28)29/h3-6,8-11,14H,1-2,7,12-13H2,(H,23,27)(H,25,26)(H,28,29)/b24-14+
InChIKeyNVLDJPVDDABAME-ZVHZXABRSA-N
XLogP3.48
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
CID 6892960
2-[(E)-[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 6861545
2-[[[5-[(2Z)-2-[(2-carboxyphenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoic acid
CID 5380791
2-chloro-N-[6-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxohexyl]benzamide
CID 5146322
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
2-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]benzoic acid
CID 45463584
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
2-chloro-N-[3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 6893412
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-chloro-N-[5-(2-methylpropylamino)-5-oxopentyl]benzamide
CID 153096273
2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
CID 6994325

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid (CID 51047598) is 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid is O=C(CCCCCNC(=O)c1ccccc1Cl)N/N=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid?
The InChIKey is NVLDJPVDDABAME-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-18-11-6-5-10-17(18)20(27)23-13-7-1-2-12-19(26)25-24-14-15-8-3-4-9-16(15)21(28)29/h3-6,8-11,14H,1-2,7,12-13H2,(H,23,27)(H,25,26)(H,28,29)/b24-14+.
What are the key properties of 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid?
2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid has a molecular weight of 415.88 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-[(2-chlorobenzoyl)amino]hexanoylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 51047598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).