ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate

C25H26FNO3S — CID 118326518

IUPACethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2ccc(F)cc2-c2ccc(C3CC3)s2)cn1
InChIInChI=1S/C25H26FNO3S/c1-2-29-25(28)5-3-4-20-10-11-21(15-27-20)30-16-18-8-9-19(26)14-22(18)24-13-12-23(31-24)17-6-7-17/h8-15,17H,2-7,16H2,1H3
InChIKeyWFWHGXBZXAMIJR-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.29
Rot. Bonds10

About ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate

ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate (PubChem CID 118326518) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
PubChem CID118326518
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2ccc(F)cc2-c2ccc(C3CC3)s2)cn1
InChIInChI=1S/C25H26FNO3S/c1-2-29-25(28)5-3-4-20-10-11-21(15-27-20)30-16-18-8-9-19(26)14-22(18)24-13-12-23(31-24)17-6-7-17/h8-15,17H,2-7,16H2,1H3
InChIKeyWFWHGXBZXAMIJR-UHFFFAOYSA-N
XLogP6.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate with MolForge

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Related Compounds

ethyl 4-[5-[[5-fluoro-2-(6-methoxy-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]butanoate
CID 118326568
ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326639
4-[4-[[2-(5-cyclopropylthiophen-2-yl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326562
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365
5-[(5-fluoro-2-methylphenyl)methoxy]pyridine-2-carboxylic acid
CID 105371812
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
5-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 55173092
N-[[5-[(4-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 114345815
1-[5-[(5-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 105370370
5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
CID 156739390
ethyl 2-[[4-(2-ethoxy-2-oxoethyl)phenoxy]methyl]-5-fluorobenzoate
CID 21269162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate (CID 118326518) is ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate is CCOC(=O)CCCc1ccc(OCc2ccc(F)cc2-c2ccc(C3CC3)s2)cn1.
What is the InChIKey of ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The InChIKey is WFWHGXBZXAMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-2-29-25(28)5-3-4-20-10-11-21(15-27-20)30-16-18-8-9-19(26)14-22(18)24-13-12-23(31-24)17-6-7-17/h8-15,17H,2-7,16H2,1H3.
What are the key properties of ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate has a molecular weight of 439.55 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate is sourced from PubChem (CID 118326518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).