4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid

C28H26FNO5 — CID 58485475

IUPAC4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C(=O)O)cc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H26FNO5/c1-16-14-28(2,3)30-23-12-11-20(21-10-9-19(29)13-24(21)34-4)22(25(16)23)15-35-27(33)18-7-5-17(6-8-18)26(31)32/h5-14,30H,15H2,1-4H3,(H,31,32)
InChIKeyYGOVFARWINJCDN-UHFFFAOYSA-N
MW475.52 g/mol
LogP6.16
Rot. Bonds6

About 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid

4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid (PubChem CID 58485475) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid
PubChem CID58485475
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid
SMILESCOc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C(=O)O)cc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C28H26FNO5/c1-16-14-28(2,3)30-23-12-11-20(21-10-9-19(29)13-24(21)34-4)22(25(16)23)15-35-27(33)18-7-5-17(6-8-18)26(31)32/h5-14,30H,15H2,1-4H3,(H,31,32)
InChIKeyYGOVFARWINJCDN-UHFFFAOYSA-N
XLogP6.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid?
The IUPAC name of 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid (CID 58485475) is 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid is COc1cc(F)ccc1-c1ccc2c(c1COC(=O)c1ccc(C(=O)O)cc1)C(C)=CC(C)(C)N2.
What is the InChIKey of 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid?
The InChIKey is YGOVFARWINJCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-16-14-28(2,3)30-23-12-11-20(21-10-9-19(29)13-24(21)34-4)22(25(16)23)15-35-27(33)18-7-5-17(6-8-18)26(31)32/h5-14,30H,15H2,1-4H3,(H,31,32).
What are the key properties of 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid?
4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid has a molecular weight of 475.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 58485475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).