2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid

C43H30F6N2O4 — CID 87981620

IUPAC2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(C(C(=O)O)c3ccc(O)cc3-c3c(C)cnc4c(C(F)(F)F)cccc34)cc2)c1
InChIInChI=1S/C43H30F6N2O4/c1-23-20-50-39-31(8-4-10-34(39)42(44,45)46)36(23)27-6-3-7-29(18-27)55-22-25-12-14-26(15-13-25)38(41(53)54)30-17-16-28(52)19-33(30)37-24(2)21-51-40-32(37)9-5-11-35(40)43(47,48)49/h3-21,38,52H,22H2,1-2H3,(H,53,54)
InChIKeyPSAFRQYRWNQUJI-UHFFFAOYSA-N
MW752.71 g/mol
LogP11.27
Rot. Bonds8

About 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid

2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (PubChem CID 87981620) has the molecular formula C43H30F6N2O4 and a molecular weight of 752.71 g/mol. Its IUPAC name is 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
PubChem CID87981620
Molecular FormulaC43H30F6N2O4
Molecular Weight752.71 g/mol
Exact Mass752.21
IUPAC Name2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(C(C(=O)O)c3ccc(O)cc3-c3c(C)cnc4c(C(F)(F)F)cccc34)cc2)c1
InChIInChI=1S/C43H30F6N2O4/c1-23-20-50-39-31(8-4-10-34(39)42(44,45)46)36(23)27-6-3-7-29(18-27)55-22-25-12-14-26(15-13-25)38(41(53)54)30-17-16-28(52)19-33(30)37-24(2)21-51-40-32(37)9-5-11-35(40)43(47,48)49/h3-21,38,52H,22H2,1-2H3,(H,53,54)
InChIKeyPSAFRQYRWNQUJI-UHFFFAOYSA-N
XLogP11.27
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.71
LogP ≤ 511.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid (CID 87981620) is 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(C(C(=O)O)c3ccc(O)cc3-c3c(C)cnc4c(C(F)(F)F)cccc34)cc2)c1.
What is the InChIKey of 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
The InChIKey is PSAFRQYRWNQUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30F6N2O4/c1-23-20-50-39-31(8-4-10-34(39)42(44,45)46)36(23)27-6-3-7-29(18-27)55-22-25-12-14-26(15-13-25)38(41(53)54)30-17-16-28(52)19-33(30)37-24(2)21-51-40-32(37)9-5-11-35(40)43(47,48)49/h3-21,38,52H,22H2,1-2H3,(H,53,54).
What are the key properties of 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid?
2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid has a molecular weight of 752.71 g/mol, XLogP of 11.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-[4-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid is sourced from PubChem (CID 87981620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).