2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid

C23H12F6N2O5 — CID 169249336

IUPAC2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(C(=O)O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H12F6N2O5/c1-35-21-16(3-2-11(24)19(21)26)36-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(32)18-13(31-14)4-5-30-20(18)22(33)34/h2-8H,1H3,(H,31,32)(H,33,34)
InChIKeyYNCXNTKAKPXRMY-UHFFFAOYSA-N
MW510.35 g/mol
LogP5.53
Rot. Bonds5

About 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid (PubChem CID 169249336) has the molecular formula C23H12F6N2O5 and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
PubChem CID169249336
Molecular FormulaC23H12F6N2O5
Molecular Weight510.35 g/mol
Exact Mass510.07
IUPAC Name2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid
SMILESCOc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(C(=O)O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C23H12F6N2O5/c1-35-21-16(3-2-11(24)19(21)26)36-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(32)18-13(31-14)4-5-30-20(18)22(33)34/h2-8H,1H3,(H,31,32)(H,33,34)
InChIKeyYNCXNTKAKPXRMY-UHFFFAOYSA-N
XLogP5.53
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.35
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid?
The IUPAC name of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid (CID 169249336) is 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid is COc1c(Oc2cc(C(F)(F)F)c(F)cc2-c2cc(=O)c3c(C(=O)O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid?
The InChIKey is YNCXNTKAKPXRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F6N2O5/c1-35-21-16(3-2-11(24)19(21)26)36-17-7-10(23(27,28)29)12(25)6-9(17)14-8-15(32)18-13(31-14)4-5-30-20(18)22(33)34/h2-8H,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid?
2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid has a molecular weight of 510.35 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxylic acid is sourced from PubChem (CID 169249336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).