4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid

C24H17F3N2O4S — CID 66675194

IUPAC4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3C)nncc2c1
InChIInChI=1S/C24H17F3N2O4S/c1-13-3-4-16(23(30)31)11-21(13)15-5-7-20-17(10-15)12-28-29-22(20)19-8-6-18(9-14(19)2)34(32,33)24(25,26)27/h3-12H,1-2H3,(H,30,31)
InChIKeyTUZDNXRNFZYCNB-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.57
Rot. Bonds4

About 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid

4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid (PubChem CID 66675194) has the molecular formula C24H17F3N2O4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid
PubChem CID66675194
Molecular FormulaC24H17F3N2O4S
Molecular Weight486.47 g/mol
Exact Mass486.09
IUPAC Name4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc2c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3C)nncc2c1
InChIInChI=1S/C24H17F3N2O4S/c1-13-3-4-16(23(30)31)11-21(13)15-5-7-20-17(10-15)12-28-29-22(20)19-8-6-18(9-14(19)2)34(32,33)24(25,26)27/h3-12H,1-2H3,(H,30,31)
InChIKeyTUZDNXRNFZYCNB-UHFFFAOYSA-N
XLogP5.57
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid (CID 66675194) is 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc2c(-c3ccc(S(=O)(=O)C(F)(F)F)cc3C)nncc2c1.
What is the InChIKey of 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid?
The InChIKey is TUZDNXRNFZYCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4S/c1-13-3-4-16(23(30)31)11-21(13)15-5-7-20-17(10-15)12-28-29-22(20)19-8-6-18(9-14(19)2)34(32,33)24(25,26)27/h3-12H,1-2H3,(H,30,31).
What are the key properties of 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid?
4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid has a molecular weight of 486.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-[2-methyl-4-(trifluoromethylsulfonyl)phenyl]phthalazin-6-yl]benzoic acid is sourced from PubChem (CID 66675194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).