methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate

C23H25ClN2O5 — CID 165393183

IUPACmethyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate
SMILESCOC(=O)CCCOC(C)c1cc(Cl)cc2c(=O)n(Cc3ccc(OC)cc3)ncc12
InChIInChI=1S/C23H25ClN2O5/c1-15(31-10-4-5-22(27)30-3)19-11-17(24)12-20-21(19)13-25-26(23(20)28)14-16-6-8-18(29-2)9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3
InChIKeyWPHXJKKPGHTWMS-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.14
Rot. Bonds9

About methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate

methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate (PubChem CID 165393183) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate
PubChem CID165393183
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Namemethyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate
SMILESCOC(=O)CCCOC(C)c1cc(Cl)cc2c(=O)n(Cc3ccc(OC)cc3)ncc12
InChIInChI=1S/C23H25ClN2O5/c1-15(31-10-4-5-22(27)30-3)19-11-17(24)12-20-21(19)13-25-26(23(20)28)14-16-6-8-18(29-2)9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3
InChIKeyWPHXJKKPGHTWMS-UHFFFAOYSA-N
XLogP4.14
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid
CID 165392914
7-chloro-5-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165392792
7-chloro-2-[(4-methoxyphenyl)methyl]-5-[1-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butoxy]ethyl]phthalazin-1-one
CID 165392654
methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
CID 168798775
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
2-[4-chloro-1-[(4-methoxyphenyl)methyl]indazol-6-yl]acetic acid
CID 155588748
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 23601377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate?
The IUPAC name of methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate (CID 165393183) is methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate.
What is the SMILES notation for methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate?
The canonical SMILES for methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate is COC(=O)CCCOC(C)c1cc(Cl)cc2c(=O)n(Cc3ccc(OC)cc3)ncc12.
What is the InChIKey of methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate?
The InChIKey is WPHXJKKPGHTWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-15(31-10-4-5-22(27)30-3)19-11-17(24)12-20-21(19)13-25-26(23(20)28)14-16-6-8-18(29-2)9-7-16/h6-9,11-13,15H,4-5,10,14H2,1-3H3.
What are the key properties of methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate?
methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate has a molecular weight of 444.92 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate is sourced from PubChem (CID 165393183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).