ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate

C24H35NO3 — CID 90176902

IUPACethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate
SMILESCCOC(=O)CCC1C=C(c2ccc(OC3CCC(CC)CC3)cc2)CCN1
InChIInChI=1S/C24H35NO3/c1-3-18-5-10-22(11-6-18)28-23-12-7-19(8-13-23)20-15-16-25-21(17-20)9-14-24(26)27-4-2/h7-8,12-13,17-18,21-22,25H,3-6,9-11,14-16H2,1-2H3
InChIKeyDDVJKWJRIWHKAB-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.12
Rot. Bonds8

About ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate

ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate (PubChem CID 90176902) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate
PubChem CID90176902
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Nameethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate
SMILESCCOC(=O)CCC1C=C(c2ccc(OC3CCC(CC)CC3)cc2)CCN1
InChIInChI=1S/C24H35NO3/c1-3-18-5-10-22(11-6-18)28-23-12-7-19(8-13-23)20-15-16-25-21(17-20)9-14-24(26)27-4-2/h7-8,12-13,17-18,21-22,25H,3-6,9-11,14-16H2,1-2H3
InChIKeyDDVJKWJRIWHKAB-UHFFFAOYSA-N
XLogP5.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate (CID 90176902) is ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate is CCOC(=O)CCC1C=C(c2ccc(OC3CCC(CC)CC3)cc2)CCN1.
What is the InChIKey of ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate?
The InChIKey is DDVJKWJRIWHKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-3-18-5-10-22(11-6-18)28-23-12-7-19(8-13-23)20-15-16-25-21(17-20)9-14-24(26)27-4-2/h7-8,12-13,17-18,21-22,25H,3-6,9-11,14-16H2,1-2H3.
What are the key properties of ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate?
ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate has a molecular weight of 385.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(4-ethylcyclohexyl)oxyphenyl]-1,2,3,6-tetrahydropyridin-6-yl]propanoate is sourced from PubChem (CID 90176902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).