N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide

C26H19ClN2O6 — CID 72724823

IUPACN'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide
SMILESCc1cc(C(=O)c2cccc(Cl)c2)ccc1OCC(=O)NNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H19ClN2O6/c1-15-11-18(24(31)17-6-4-7-19(27)12-17)9-10-21(15)34-14-23(30)28-29-25(32)20-13-16-5-2-3-8-22(16)35-26(20)33/h2-13H,14H2,1H3,(H,28,30)(H,29,32)
InChIKeyVKLXDSGXURERDT-UHFFFAOYSA-N
MW490.90 g/mol
LogP3.83
Rot. Bonds6

About N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide

N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide (PubChem CID 72724823) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide
PubChem CID72724823
Molecular FormulaC26H19ClN2O6
Molecular Weight490.90 g/mol
Exact Mass490.09
IUPAC NameN'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide
SMILESCc1cc(C(=O)c2cccc(Cl)c2)ccc1OCC(=O)NNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C26H19ClN2O6/c1-15-11-18(24(31)17-6-4-7-19(27)12-17)9-10-21(15)34-14-23(30)28-29-25(32)20-13-16-5-2-3-8-22(16)35-26(20)33/h2-13H,14H2,1H3,(H,28,30)(H,29,32)
InChIKeyVKLXDSGXURERDT-UHFFFAOYSA-N
XLogP3.83
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2-oxochromene-3-carbohydrazide
CID 1050674
N'-(3-chlorobenzoyl)-8-ethoxy-2-oxochromene-3-carbohydrazide
CID 16645463
4-chloro-N'-[2-(4-chloro-2-methylphenoxy)acetyl]benzohydrazide
CID 5182764
2-oxo-N'-(3,4,5-triethoxybenzoyl)chromene-3-carbohydrazide
CID 34250417
2-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909280
5-chloro-2-methoxy-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 2709916
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-3-ethoxybenzohydrazide
CID 4957534
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19185547
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
5-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]-2-methoxybenzohydrazide
CID 24636073
N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909269
2-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]chromene-3-carbohydrazide
CID 4795712

Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide?
The IUPAC name of N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide (CID 72724823) is N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide.
What is the SMILES notation for N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide?
The canonical SMILES for N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide is Cc1cc(C(=O)c2cccc(Cl)c2)ccc1OCC(=O)NNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide?
The InChIKey is VKLXDSGXURERDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-15-11-18(24(31)17-6-4-7-19(27)12-17)9-10-21(15)34-14-23(30)28-29-25(32)20-13-16-5-2-3-8-22(16)35-26(20)33/h2-13H,14H2,1H3,(H,28,30)(H,29,32).
What are the key properties of N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide?
N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide has a molecular weight of 490.90 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-(3-chlorobenzoyl)-2-methylphenoxy]acetyl]-2-oxochromene-3-carbohydrazide is sourced from PubChem (CID 72724823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).