3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid

C18H11ClN4O4 — CID 16610988

IUPAC3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc12
InChIInChI=1S/C18H11ClN4O4/c19-11-5-3-4-10(8-11)16-20-14(27-22-16)9-23-17(24)13-7-2-1-6-12(13)15(21-23)18(25)26/h1-8H,9H2,(H,25,26)
InChIKeyJIDGCJRTIUWYNO-UHFFFAOYSA-N
MW382.76 g/mol
LogP2.85
Rot. Bonds4

About 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid

3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 16610988) has the molecular formula C18H11ClN4O4 and a molecular weight of 382.76 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID16610988
Molecular FormulaC18H11ClN4O4
Molecular Weight382.76 g/mol
Exact Mass382.05
IUPAC Name3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc12
InChIInChI=1S/C18H11ClN4O4/c19-11-5-3-4-10(8-11)16-20-14(27-22-16)9-23-17(24)13-7-2-1-6-12(13)15(21-23)18(25)26/h1-8H,9H2,(H,25,26)
InChIKeyJIDGCJRTIUWYNO-UHFFFAOYSA-N
XLogP2.85
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
CID 53100968
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazinane-2,4-dione
CID 71875543
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 34773490
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)quinazoline-2,4-dione
CID 53043384
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
3-(3-chlorophenyl)-5-[[(3R)-3-phenylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 29084359
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate
CID 8601770
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid (CID 16610988) is 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc12.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JIDGCJRTIUWYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O4/c19-11-5-3-4-10(8-11)16-20-14(27-22-16)9-23-17(24)13-7-2-1-6-12(13)15(21-23)18(25)26/h1-8H,9H2,(H,25,26).
What are the key properties of 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid?
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 382.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 16610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).