3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C24H19F2N3O5 — CID 2463084

IUPAC3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H19F2N3O5/c1-13-11-19(14(2)29(13)15-7-9-16(10-8-15)34-24(25)26)20(30)12-28-22(31)18-6-4-3-5-17(18)21(27-28)23(32)33/h3-11,24H,12H2,1-2H3,(H,32,33)
InChIKeyJCQDKRFVLBRLGI-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.99
Rot. Bonds7

About 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2463084) has the molecular formula C24H19F2N3O5 and a molecular weight of 467.43 g/mol. Its IUPAC name is 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2463084
Molecular FormulaC24H19F2N3O5
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Name3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H19F2N3O5/c1-13-11-19(14(2)29(13)15-7-9-16(10-8-15)34-24(25)26)20(30)12-28-22(31)18-6-4-3-5-17(18)21(27-28)23(32)33/h3-11,24H,12H2,1-2H3,(H,32,33)
InChIKeyJCQDKRFVLBRLGI-UHFFFAOYSA-N
XLogP3.99
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2463084) is 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JCQDKRFVLBRLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5/c1-13-11-19(14(2)29(13)15-7-9-16(10-8-15)34-24(25)26)20(30)12-28-22(31)18-6-4-3-5-17(18)21(27-28)23(32)33/h3-11,24H,12H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 467.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2463084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).