methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate

C27H22FNO4S — CID 58167816

IUPACmethyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)cs1
InChIInChI=1S/C27H22FNO4S/c1-17-3-8-24(28)19(11-17)13-21(30)12-18-4-6-22(7-5-18)33-23-9-10-29-25(15-23)20-14-26(34-16-20)27(31)32-2/h3-11,14-16H,12-13H2,1-2H3
InChIKeyFGXDFVHYYSNKQX-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.19
Rot. Bonds8

About methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate

methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate (PubChem CID 58167816) has the molecular formula C27H22FNO4S and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
PubChem CID58167816
Molecular FormulaC27H22FNO4S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Namemethyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)cs1
InChIInChI=1S/C27H22FNO4S/c1-17-3-8-24(28)19(11-17)13-21(30)12-18-4-6-22(7-5-18)33-23-9-10-29-25(15-23)20-14-26(34-16-20)27(31)32-2/h3-11,14-16H,12-13H2,1-2H3
InChIKeyFGXDFVHYYSNKQX-UHFFFAOYSA-N
XLogP6.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate (CID 58167816) is methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)cs1.
What is the InChIKey of methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The InChIKey is FGXDFVHYYSNKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S/c1-17-3-8-24(28)19(11-17)13-21(30)12-18-4-6-22(7-5-18)33-23-9-10-29-25(15-23)20-14-26(34-16-20)27(31)32-2/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 58167816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).