ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate

C28H27FN2O3 — CID 118326639

IUPACethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3(C#N)CC3)cc2)cn1
InChIInChI=1S/C28H27FN2O3/c1-2-33-27(32)5-3-4-24-11-12-25(17-31-24)34-18-21-16-23(29)10-13-26(21)20-6-8-22(9-7-20)28(19-30)14-15-28/h6-13,16-17H,2-5,14-15,18H2,1H3
InChIKeyCKFNOLVPTOAEKF-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.91
Rot. Bonds10

About ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate

ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate (PubChem CID 118326639) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
PubChem CID118326639
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Nameethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3(C#N)CC3)cc2)cn1
InChIInChI=1S/C28H27FN2O3/c1-2-33-27(32)5-3-4-24-11-12-25(17-31-24)34-18-21-16-23(29)10-13-26(21)20-6-8-22(9-7-20)28(19-30)14-15-28/h6-13,16-17H,2-5,14-15,18H2,1H3
InChIKeyCKFNOLVPTOAEKF-UHFFFAOYSA-N
XLogP5.91
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-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
3-[4-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]phenyl]propanoic acid
CID 118326643
ethyl 4-[5-[[2-(5-cyclopropylthiophen-2-yl)-4-fluorophenyl]methoxy]-2-pyridinyl]butanoate
CID 118326518
ethyl 3-[4-[[5-fluoro-2-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]methoxy]phenyl]propanoate
CID 118326577
4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326658
4-[4-[[2-[4-[(1R)-2,2-difluorocyclopropyl]phenyl]-5-fluorophenyl]methoxy]phenyl]butanoic acid
CID 118326571
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365
2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
CID 114014507
1-[5-[(5-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 105370370
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
5-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 55173092
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-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate (CID 118326639) is ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate is CCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3(C#N)CC3)cc2)cn1.
What is the InChIKey of ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
The InChIKey is CKFNOLVPTOAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-33-27(32)5-3-4-24-11-12-25(17-31-24)34-18-21-16-23(29)10-13-26(21)20-6-8-22(9-7-20)28(19-30)14-15-28/h6-13,16-17H,2-5,14-15,18H2,1H3.
What are the key properties of ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate?
ethyl 4-[5-[[2-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate has a molecular weight of 458.53 g/mol, XLogP of 5.91, 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-[4-(1-cyanocyclopropyl)phenyl]-5-fluorophenyl]methoxy]-2-pyridinyl]butanoate is sourced from PubChem (CID 118326639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).