[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate

C17H17ClN2O5 — CID 161471290

IUPAC[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate
SMILESCCOC(=O)CCn1nc(OC(=O)c2ccc(C)cc2Cl)ccc1=O
InChIInChI=1S/C17H17ClN2O5/c1-3-24-16(22)8-9-20-15(21)7-6-14(19-20)25-17(23)12-5-4-11(2)10-13(12)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyOFDVCKGFKDTMAO-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.38
Rot. Bonds6

About [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate

[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate (PubChem CID 161471290) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate
PubChem CID161471290
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate
SMILESCCOC(=O)CCn1nc(OC(=O)c2ccc(C)cc2Cl)ccc1=O
InChIInChI=1S/C17H17ClN2O5/c1-3-24-16(22)8-9-20-15(21)7-6-14(19-20)25-17(23)12-5-4-11(2)10-13(12)18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyOFDVCKGFKDTMAO-UHFFFAOYSA-N
XLogP2.38
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate
CID 90398358
ethyl 3-(3-methoxy-6-oxopyridazin-1-yl)propanoate
CID 105061550
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-6-methoxypyridazin-3-one
CID 105061852
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
ethyl 3-(2-chloro-6-methyl-4-oxoquinazolin-3-yl)propanoate
CID 170902286
6-methoxy-2-(3-oxo-3-piperazin-1-ylpropyl)pyridazin-3-one
CID 105061828
fluoro 2-chloro-4-methylbenzoate
CID 175270708
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl 3-(3,5-diethylpyrazol-1-yl)propanoate
CID 82693116
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl) 2,4-dichlorobenzoate
CID 134105910
ethyl 3-(2-chloro-4-methylphenoxy)-3-sulfanylidenepropanoate
CID 88779733

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate (CID 161471290) is [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate is CCOC(=O)CCn1nc(OC(=O)c2ccc(C)cc2Cl)ccc1=O.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate?
The InChIKey is OFDVCKGFKDTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-3-24-16(22)8-9-20-15(21)7-6-14(19-20)25-17(23)12-5-4-11(2)10-13(12)18/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate?
[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate has a molecular weight of 364.79 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 2-chloro-4-methylbenzoate is sourced from PubChem (CID 161471290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).