1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid

C26H20F2N2O3 — CID 155346173

IUPAC1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(-c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)c2)CCCC1
InChIInChI=1S/C26H20F2N2O3/c27-18-10-11-22(21(28)15-18)30-24(31)20-9-2-1-8-19(20)23(29-30)16-6-5-7-17(14-16)26(25(32)33)12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,32,33)
InChIKeyIWGKXGCRXHDUTQ-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.23
Rot. Bonds4

About 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid

1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid (PubChem CID 155346173) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid
PubChem CID155346173
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(-c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)c2)CCCC1
InChIInChI=1S/C26H20F2N2O3/c27-18-10-11-22(21(28)15-18)30-24(31)20-9-2-1-8-19(20)23(29-30)16-6-5-7-17(14-16)26(25(32)33)12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,32,33)
InChIKeyIWGKXGCRXHDUTQ-UHFFFAOYSA-N
XLogP5.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid (CID 155346173) is 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc(-c3nn(-c4ccc(F)cc4F)c(=O)c4ccccc34)c2)CCCC1.
What is the InChIKey of 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is IWGKXGCRXHDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c27-18-10-11-22(21(28)15-18)30-24(31)20-9-2-1-8-19(20)23(29-30)16-6-5-7-17(14-16)26(25(32)33)12-3-4-13-26/h1-2,5-11,14-15H,3-4,12-13H2,(H,32,33).
What are the key properties of 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid?
1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 446.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155346173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).