4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol

C27H29FN2O2 — CID 25015558

IUPAC4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H29FN2O2/c1-16-6-7-18(28)12-24(16)29-15-22-20(21-9-8-19(31)13-25(21)32-5)10-11-23-26(22)17(2)14-27(3,4)30-23/h6-14,29-31H,15H2,1-5H3
InChIKeyZWBGUOWWIVFGBB-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.73
Rot. Bonds5

About 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol

4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol (PubChem CID 25015558) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol
PubChem CID25015558
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol
SMILESCOc1cc(O)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C27H29FN2O2/c1-16-6-7-18(28)12-24(16)29-15-22-20(21-9-8-19(31)13-25(21)32-5)10-11-23-26(22)17(2)14-27(3,4)30-23/h6-14,29-31H,15H2,1-5H3
InChIKeyZWBGUOWWIVFGBB-UHFFFAOYSA-N
XLogP6.73
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol?
The IUPAC name of 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol (CID 25015558) is 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol.
What is the SMILES notation for 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol?
The canonical SMILES for 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol is COc1cc(O)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol?
The InChIKey is ZWBGUOWWIVFGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-16-6-7-18(28)12-24(16)29-15-22-20(21-9-8-19(31)13-25(21)32-5)10-11-23-26(22)17(2)14-27(3,4)30-23/h6-14,29-31H,15H2,1-5H3.
What are the key properties of 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol?
4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol has a molecular weight of 432.54 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol is sourced from PubChem (CID 25015558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).