2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid

C28H22F2N2O6 — CID 69496223

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCOC(=O)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(C)ccc2C(=O)O)c1F
InChIInChI=1S/C28H22F2N2O6/c1-15-9-10-20(27(33)34)21(11-15)38-26-24(30)22(28(35)36-2)23(29)25(32-26)37-19-8-4-7-18(13-19)17-6-3-5-16(12-17)14-31/h3-13H,14,31H2,1-2H3,(H,33,34)
InChIKeyXUZINMHWQPXZLY-UHFFFAOYSA-N
MW520.49 g/mol
LogP5.86
Rot. Bonds8

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496223) has the molecular formula C28H22F2N2O6 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
PubChem CID69496223
Molecular FormulaC28H22F2N2O6
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCOC(=O)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(C)ccc2C(=O)O)c1F
InChIInChI=1S/C28H22F2N2O6/c1-15-9-10-20(27(33)34)21(11-15)38-26-24(30)22(28(35)36-2)23(29)25(32-26)37-19-8-4-7-18(13-19)17-6-3-5-16(12-17)14-31/h3-13H,14,31H2,1-2H3,(H,33,34)
InChIKeyXUZINMHWQPXZLY-UHFFFAOYSA-N
XLogP5.86
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496223) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid is COC(=O)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(C)ccc2C(=O)O)c1F.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is XUZINMHWQPXZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O6/c1-15-9-10-20(27(33)34)21(11-15)38-26-24(30)22(28(35)36-2)23(29)25(32-26)37-19-8-4-7-18(13-19)17-6-3-5-16(12-17)14-31/h3-13H,14,31H2,1-2H3,(H,33,34).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 520.49 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methoxycarbonyl-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).