N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide

C20H18N2O5 — CID 1050674

IUPACN'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C20H18N2O5/c1-12-7-13(2)9-15(8-12)26-11-18(23)21-22-19(24)16-10-14-5-3-4-6-17(14)27-20(16)25/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPPKRINZZVXIVCE-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.25
Rot. Bonds4

About N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide

N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide (PubChem CID 1050674) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide
PubChem CID1050674
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC NameN'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide
SMILESCc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C20H18N2O5/c1-12-7-13(2)9-15(8-12)26-11-18(23)21-22-19(24)16-10-14-5-3-4-6-17(14)27-20(16)25/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPPKRINZZVXIVCE-UHFFFAOYSA-N
XLogP2.25
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,5-dimethylphenoxy)acetyl]-1-hydroxynaphthalene-2-carbohydrazide
CID 1372554
N-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-oxochromene-3-carboxamide
CID 51121667
N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide
CID 72724823
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
2-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]chromene-3-carbohydrazide
CID 4795712
2-oxo-N'-(3,4,5-triethoxybenzoyl)chromene-3-carbohydrazide
CID 34250417
3-hydroxy-N'-[2-(3-methylphenoxy)acetyl]naphthalene-2-carbohydrazide
CID 27567090
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-propan-2-ylsulfanylbenzohydrazide
CID 78771952
N'-[2-(3,5-dimethylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 30706652
N'-[2-(2-fluorophenyl)sulfanylacetyl]-2-oxochromene-3-carbohydrazide
CID 7969966

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide (CID 1050674) is N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide is Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide?
The InChIKey is PPKRINZZVXIVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-7-13(2)9-15(8-12)26-11-18(23)21-22-19(24)16-10-14-5-3-4-6-17(14)27-20(16)25/h3-10H,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide?
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide has a molecular weight of 366.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylphenoxy)acetyl]-2-oxochromene-3-carbohydrazide is sourced from PubChem (CID 1050674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).