2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium

C33H32FN2O3+ — CID 169249107

IUPAC2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium
SMILESCOc1cc(F)ccc1Oc1cc(C(C)(C)C)cc(C)c1-c1cc(OCc2ccccc2)c2c[nH+]ccc2n1
InChIInChI=1S/C33H31FN2O3/c1-21-15-23(33(2,3)4)16-31(39-28-12-11-24(34)17-30(28)37-5)32(21)27-18-29(25-19-35-14-13-26(25)36-27)38-20-22-9-7-6-8-10-22/h6-19H,20H2,1-5H3/p+1
InChIKeyZYTSWBYDZAYDAL-UHFFFAOYSA-O
MW523.63 g/mol
LogP7.84
Rot. Bonds7

About 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium

2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium (PubChem CID 169249107) has the molecular formula C33H32FN2O3+ and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium.

Molecular Properties

Compound Name2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium
PubChem CID169249107
Molecular FormulaC33H32FN2O3+
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium
SMILESCOc1cc(F)ccc1Oc1cc(C(C)(C)C)cc(C)c1-c1cc(OCc2ccccc2)c2c[nH+]ccc2n1
InChIInChI=1S/C33H31FN2O3/c1-21-15-23(33(2,3)4)16-31(39-28-12-11-24(34)17-30(28)37-5)32(21)27-18-29(25-19-35-14-13-26(25)36-27)38-20-22-9-7-6-8-10-22/h6-19H,20H2,1-5H3/p+1
InChIKeyZYTSWBYDZAYDAL-UHFFFAOYSA-O
XLogP7.84
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The IUPAC name of 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium (CID 169249107) is 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium.
What is the SMILES notation for 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The canonical SMILES for 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium is COc1cc(F)ccc1Oc1cc(C(C)(C)C)cc(C)c1-c1cc(OCc2ccccc2)c2c[nH+]ccc2n1.
What is the InChIKey of 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The InChIKey is ZYTSWBYDZAYDAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31FN2O3/c1-21-15-23(33(2,3)4)16-31(39-28-12-11-24(34)17-30(28)37-5)32(21)27-18-29(25-19-35-14-13-26(25)36-27)38-20-22-9-7-6-8-10-22/h6-19H,20H2,1-5H3/p+1.
What are the key properties of 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium?
2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium has a molecular weight of 523.63 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-(4-fluoro-2-methoxyphenoxy)-6-methylphenyl]-4-phenylmethoxy-1,6-naphthyridin-6-ium is sourced from PubChem (CID 169249107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).