ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate

C27H34FNO4 — CID 146316720

IUPACethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1nc(OCC2CCC(c3cc(OC)ccc3F)CC2)ccc1C1CC1
InChIInChI=1S/C27H34FNO4/c1-3-32-27(30)15-13-25-22(19-8-9-19)11-14-26(29-25)33-17-18-4-6-20(7-5-18)23-16-21(31-2)10-12-24(23)28/h10-12,14,16,18-20H,3-9,13,15,17H2,1-2H3
InChIKeySZMPBRWGMAGYLX-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.96
Rot. Bonds10

About ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate

ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate (PubChem CID 146316720) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate
PubChem CID146316720
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Nameethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1nc(OCC2CCC(c3cc(OC)ccc3F)CC2)ccc1C1CC1
InChIInChI=1S/C27H34FNO4/c1-3-32-27(30)15-13-25-22(19-8-9-19)11-14-26(29-25)33-17-18-4-6-20(7-5-18)23-16-21(31-2)10-12-24(23)28/h10-12,14,16,18-20H,3-9,13,15,17H2,1-2H3
InChIKeySZMPBRWGMAGYLX-UHFFFAOYSA-N
XLogP5.96
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate (CID 146316720) is ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate is CCOC(=O)CCc1nc(OCC2CCC(c3cc(OC)ccc3F)CC2)ccc1C1CC1.
What is the InChIKey of ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate?
The InChIKey is SZMPBRWGMAGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-3-32-27(30)15-13-25-22(19-8-9-19)11-14-26(29-25)33-17-18-4-6-20(7-5-18)23-16-21(31-2)10-12-24(23)28/h10-12,14,16,18-20H,3-9,13,15,17H2,1-2H3.
What are the key properties of ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate?
ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate has a molecular weight of 455.57 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-cyclopropyl-6-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 146316720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).