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

C22H23ClN2O5 — CID 165392914

IUPAC4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid
SMILESCOc1ccc(Cn2ncc3c(C(C)OCCCC(=O)O)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C22H23ClN2O5/c1-14(30-9-3-4-21(26)27)18-10-16(23)11-19-20(18)12-24-25(22(19)28)13-15-5-7-17(29-2)8-6-15/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyMNHXNFCSHMTNHX-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.05
Rot. Bonds9

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

4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid (PubChem CID 165392914) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid
PubChem CID165392914
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid
SMILESCOc1ccc(Cn2ncc3c(C(C)OCCCC(=O)O)cc(Cl)cc3c2=O)cc1
InChIInChI=1S/C22H23ClN2O5/c1-14(30-9-3-4-21(26)27)18-10-16(23)11-19-20(18)12-24-25(22(19)28)13-15-5-7-17(29-2)8-6-15/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyMNHXNFCSHMTNHX-UHFFFAOYSA-N
XLogP4.05
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoate
CID 165393183
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
2-[4-chloro-1-[(4-methoxyphenyl)methyl]indazol-6-yl]acetic acid
CID 155588748
5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
7-hydroxy-3-[(4-methoxyphenyl)methyl]-5-methylpyridazino[4,5-b]indol-4-one
CID 162683757
4,6-dichloro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridine
CID 90391274
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
CID 122022440
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid?
The IUPAC name of 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid (CID 165392914) is 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid.
What is the SMILES notation for 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid?
The canonical SMILES for 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid is COc1ccc(Cn2ncc3c(C(C)OCCCC(=O)O)cc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid?
The InChIKey is MNHXNFCSHMTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-14(30-9-3-4-21(26)27)18-10-16(23)11-19-20(18)12-24-25(22(19)28)13-15-5-7-17(29-2)8-6-15/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid?
4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid has a molecular weight of 430.89 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxophthalazin-5-yl]ethoxy]butanoic acid is sourced from PubChem (CID 165392914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).