[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate

C19H15F2NO4S — CID 86952660

IUPAC[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate
SMILESCc1cc(OC(F)F)c(C(=O)Oc2ccc(OCc3ccncc3)cc2)s1
InChIInChI=1S/C19H15F2NO4S/c1-12-10-16(26-19(20)21)17(27-12)18(23)25-15-4-2-14(3-5-15)24-11-13-6-8-22-9-7-13/h2-10,19H,11H2,1H3
InChIKeyNSLGMPYGLMLGBB-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.85
Rot. Bonds7

About [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate

[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate (PubChem CID 86952660) has the molecular formula C19H15F2NO4S and a molecular weight of 391.40 g/mol. Its IUPAC name is [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate
PubChem CID86952660
Molecular FormulaC19H15F2NO4S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate
SMILESCc1cc(OC(F)F)c(C(=O)Oc2ccc(OCc3ccncc3)cc2)s1
InChIInChI=1S/C19H15F2NO4S/c1-12-10-16(26-19(20)21)17(27-12)18(23)25-15-4-2-14(3-5-15)24-11-13-6-8-22-9-7-13/h2-10,19H,11H2,1H3
InChIKeyNSLGMPYGLMLGBB-UHFFFAOYSA-N
XLogP4.85
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-ol
CID 113323114
4-[(3-fluoro-4-methylphenoxy)methyl]pyridine
CID 23377294
4-[(4-methoxyphenyl)methoxy]pyridine
CID 54365889
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000
4-[[4-[(4-methylphenyl)methoxy]phenyl]methoxymethyl]pyridine
CID 23399976
N-(3-aminobutyl)-3-(difluoromethoxy)-5-methylthiophene-2-carboxamide
CID 119499716
(1R)-1-[4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30072177
N-(1-amino-1-oxopropan-2-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 20768706
phenyl 3-hydroxy-5-methylthiophene-2-carboxylate
CID 86164411
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493011
3-amino-4-[4-(pyridin-4-ylmethoxy)phenyl]butanamide
CID 67730824
3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate?
The IUPAC name of [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate (CID 86952660) is [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate?
The canonical SMILES for [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate is Cc1cc(OC(F)F)c(C(=O)Oc2ccc(OCc3ccncc3)cc2)s1.
What is the InChIKey of [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate?
The InChIKey is NSLGMPYGLMLGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO4S/c1-12-10-16(26-19(20)21)17(27-12)18(23)25-15-4-2-14(3-5-15)24-11-13-6-8-22-9-7-13/h2-10,19H,11H2,1H3.
What are the key properties of [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate?
[4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-4-ylmethoxy)phenyl] 3-(difluoromethoxy)-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 86952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).