[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C23H27ClN2O8 — CID 41278695

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H27ClN2O8/c1-13(2)11-33-21-16(24)8-15(10-19(21)32-5)23(29)34-12-20(27)25-26-22(28)14-6-7-17(30-3)18(9-14)31-4/h6-10,13H,11-12H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyKTURRRWOJPJOSF-UHFFFAOYSA-N
MW494.93 g/mol
LogP3.02
Rot. Bonds10

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 41278695) has the molecular formula C23H27ClN2O8 and a molecular weight of 494.93 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID41278695
Molecular FormulaC23H27ClN2O8
Molecular Weight494.93 g/mol
Exact Mass494.15
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C23H27ClN2O8/c1-13(2)11-33-21-16(24)8-15(10-19(21)32-5)23(29)34-12-20(27)25-26-22(28)14-6-7-17(30-3)18(9-14)31-4/h6-10,13H,11-12H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyKTURRRWOJPJOSF-UHFFFAOYSA-N
XLogP3.02
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
3-chloro-N'-(4-fluorobenzoyl)-5-methoxy-4-(2-methylpropoxy)benzohydrazide
CID 55333896
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810848
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 42373924
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278675
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55313953
3-chloro-N'-(3,4-dimethoxybenzoyl)-5-methoxy-4-propan-2-yloxybenzohydrazide
CID 24645296
3-chloro-N'-(2-fluorobenzoyl)-5-methoxy-4-(2-methylpropoxy)benzohydrazide
CID 26799191
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991562

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 41278695) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1ccc(C(=O)NNC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is KTURRRWOJPJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O8/c1-13(2)11-33-21-16(24)8-15(10-19(21)32-5)23(29)34-12-20(27)25-26-22(28)14-6-7-17(30-3)18(9-14)31-4/h6-10,13H,11-12H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 494.93 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 41278695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).