ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate

C25H27Cl2FN4O3 — CID 142710332

IUPACethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c(F)cccc12
InChIInChI=1S/C25H27Cl2FN4O3/c1-2-35-23(33)16-22-18-5-3-6-21(28)24(18)25(34)32(29-22)10-4-9-30-11-13-31(14-12-30)17-7-8-19(26)20(27)15-17/h3,5-8,15H,2,4,9-14,16H2,1H3
InChIKeyKIRIZSGNVBOIMX-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.16
Rot. Bonds8

About ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate

ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate (PubChem CID 142710332) has the molecular formula C25H27Cl2FN4O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate
PubChem CID142710332
Molecular FormulaC25H27Cl2FN4O3
Molecular Weight521.42 g/mol
Exact Mass520.14
IUPAC Nameethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate
SMILESCCOC(=O)Cc1nn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c(F)cccc12
InChIInChI=1S/C25H27Cl2FN4O3/c1-2-35-23(33)16-22-18-5-3-6-21(28)24(18)25(34)32(29-22)10-4-9-30-11-13-31(14-12-30)17-7-8-19(26)20(27)15-17/h3,5-8,15H,2,4,9-14,16H2,1H3
InChIKeyKIRIZSGNVBOIMX-UHFFFAOYSA-N
XLogP4.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate with MolForge

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Related Compounds

2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325
2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-8-fluoro-4-(furan-2-ylmethyl)phthalazin-1-one
CID 66548811
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate
CID 69338286
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
4-amino-5-ethenyl-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-6-methylpyridazin-3-one
CID 44596866
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
CID 70275794
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 11754159
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
CID 154699787

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate (CID 142710332) is ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate is CCOC(=O)Cc1nn(CCCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(=O)c2c(F)cccc12.
What is the InChIKey of ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate?
The InChIKey is KIRIZSGNVBOIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O3/c1-2-35-23(33)16-22-18-5-3-6-21(28)24(18)25(34)32(29-22)10-4-9-30-11-13-31(14-12-30)17-7-8-19(26)20(27)15-17/h3,5-8,15H,2,4,9-14,16H2,1H3.
What are the key properties of ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate?
ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate has a molecular weight of 521.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl]-5-fluoro-4-oxophthalazin-1-yl]acetate is sourced from PubChem (CID 142710332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).