3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C17H11ClFN3O4 — CID 2386658

IUPAC3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClFN3O4/c18-12-7-9(5-6-13(12)19)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyNDEJWFQQDVAXMI-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.53
Rot. Bonds4

About 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2386658) has the molecular formula C17H11ClFN3O4 and a molecular weight of 375.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2386658
Molecular FormulaC17H11ClFN3O4
Molecular Weight375.74 g/mol
Exact Mass375.04
IUPAC Name3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H11ClFN3O4/c18-12-7-9(5-6-13(12)19)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26)
InChIKeyNDEJWFQQDVAXMI-UHFFFAOYSA-N
XLogP2.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
N-(3-chloro-4-fluorophenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 18288671
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539285
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
N-[2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50813110
3-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16611031
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylic acid
CID 2387556
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470397
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
3-[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521570

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2386658) is 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is O=C(Cn1nc(C(=O)O)c2ccccc2c1=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NDEJWFQQDVAXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O4/c18-12-7-9(5-6-13(12)19)20-14(23)8-22-16(24)11-4-2-1-3-10(11)15(21-22)17(25)26/h1-7H,8H2,(H,20,23)(H,25,26).
What are the key properties of 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 375.74 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2386658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).