2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate

C21H18N4O6-2 — CID 6994325

IUPAC2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CCCC(=O)N/N=C\c1ccccc1C(=O)[O-])NN=Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/p-2/b22-12-,23-13?
InChIKeyKYWOTHLPZRQOGD-RHNVCFKYSA-L
MW422.40 g/mol
LogP-0.82
Rot. Bonds10

About 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate

2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate (PubChem CID 6994325) has the molecular formula C21H18N4O6-2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
PubChem CID6994325
Molecular FormulaC21H18N4O6-2
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CCCC(=O)N/N=C\c1ccccc1C(=O)[O-])NN=Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/p-2/b22-12-,23-13?
InChIKeyKYWOTHLPZRQOGD-RHNVCFKYSA-L
XLogP-0.82
TPSA163.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

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-[(E)-[[3-(2-methoxyethylamino)-3-oxopropanoyl]hydrazinylidene]methyl]benzoate
CID 7410200
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
2-[(E)-(4-benzamidobutanoylhydrazinylidene)methyl]benzoic acid
CID 6892960
N,N'-bis[(1-hydroxynaphthalen-2-yl)methylideneamino]pentanediamide
CID 4547663
N,N'-bis[(2-prop-2-enoxyphenyl)methylideneamino]pentanediamide
CID 3634510
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropanoate
CID 135683195
N-[(E)-(2-hydroxyphenyl)methylideneamino]pentanamide
CID 135509646
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoate
CID 6863562
N-[(E)-naphthalen-1-ylmethylideneamino]-N'-[(Z)-naphthalen-1-ylmethylideneamino]butanediamide
CID 92959506

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate (CID 6994325) is 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate is O=C(CCCC(=O)N/N=C\c1ccccc1C(=O)[O-])NN=Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is KYWOTHLPZRQOGD-RHNVCFKYSA-L. The full InChI is InChI=1S/C21H20N4O6/c26-18(24-22-12-14-6-1-3-8-16(14)20(28)29)10-5-11-19(27)25-23-13-15-7-2-4-9-17(15)21(30)31/h1-4,6-9,12-13H,5,10-11H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/p-2/b22-12-,23-13?.
What are the key properties of 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate?
2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 422.40 g/mol, XLogP of -0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6994325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).