3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

C17H13ClN2O4 — CID 16611101

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O4/c1-24-14-7-6-11(18)8-10(14)9-20-16(21)13-5-3-2-4-12(13)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyFWJUXCQZIDZGNS-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.81
Rot. Bonds4

About 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16611101) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16611101
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O4/c1-24-14-7-6-11(18)8-10(14)9-20-16(21)13-5-3-2-4-12(13)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyFWJUXCQZIDZGNS-UHFFFAOYSA-N
XLogP2.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176
(5-chloro-2-methoxyphenyl)methyl 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 8945828
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
[3-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]-phenylmethanone
CID 11163239
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610988
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 16611101) is 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(Cl)cc1Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is FWJUXCQZIDZGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-24-14-7-6-11(18)8-10(14)9-20-16(21)13-5-3-2-4-12(13)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 344.75 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16611101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).