2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid

C28H28FNO4 — CID 58026993

IUPAC2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CC(=O)O)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-24-8-6-5-7-18(24)13-26(31)32/h5-12,14-15,30H,13,16H2,1-4H3,(H,31,32)
InChIKeyNCRDQVPQDSWVHZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.31
Rot. Bonds7

About 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid

2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid (PubChem CID 58026993) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid
PubChem CID58026993
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CC(=O)O)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-24-8-6-5-7-18(24)13-26(31)32/h5-12,14-15,30H,13,16H2,1-4H3,(H,31,32)
InChIKeyNCRDQVPQDSWVHZ-UHFFFAOYSA-N
XLogP6.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid (CID 58026993) is 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid is COc1cc(F)ccc1-c1ccc2c(c1COc1ccccc1CC(=O)O)C(C)=CC(C)(C)N2.
What is the InChIKey of 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is NCRDQVPQDSWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-17-15-28(2,3)30-23-12-11-20(21-10-9-19(29)14-25(21)33-4)22(27(17)23)16-34-24-8-6-5-7-18(24)13-26(31)32/h5-12,14-15,30H,13,16H2,1-4H3,(H,31,32).
What are the key properties of 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 461.53 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 58026993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).