2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid

C20H17ClN4O4 — CID 149204642

IUPAC2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESCCOc1ccc2nn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)cc2c1Cl
InChIInChI=1S/C20H17ClN4O4/c1-2-29-17-8-7-15-14(19(17)21)9-24(22-15)10-16-12-5-3-4-6-13(12)20(28)25(23-16)11-18(26)27/h3-9H,2,10-11H2,1H3,(H,26,27)
InChIKeyXFJCEBJVUFMFCL-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid

2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid (PubChem CID 149204642) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
PubChem CID149204642
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
SMILESCCOc1ccc2nn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)cc2c1Cl
InChIInChI=1S/C20H17ClN4O4/c1-2-29-17-8-7-15-14(19(17)21)9-24(22-15)10-16-12-5-3-4-6-13(12)20(28)25(23-16)11-18(26)27/h3-9H,2,10-11H2,1H3,(H,26,27)
InChIKeyXFJCEBJVUFMFCL-UHFFFAOYSA-N
XLogP2.93
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
2-[4-[[6-chloro-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-(2-cyclopropylethyl)acetamide
CID 166812733
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 155658361
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
ethyl 2-(3-ethyl-4-oxophthalazin-1-yl)acetate
CID 872390
ethyl 2-[3-(hydroxymethyl)-4-oxophthalazin-1-yl]acetate
CID 14519538

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid (CID 149204642) is 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid is CCOc1ccc2nn(Cc3nn(CC(=O)O)c(=O)c4ccccc34)cc2c1Cl.
What is the InChIKey of 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is XFJCEBJVUFMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-2-29-17-8-7-15-14(19(17)21)9-24(22-15)10-16-12-5-3-4-6-13(12)20(28)25(23-16)11-18(26)27/h3-9H,2,10-11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid?
2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 412.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-5-ethoxyindazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 149204642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).