ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate

C28H35NO4 — CID 68762463

IUPACethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCC(NC(C)C3=COC=C(C4=CC=CCC4)O3)C2)cc1
InChIInChI=1S/C28H35NO4/c1-3-32-28(30)16-11-21-9-12-22(13-10-21)24-14-15-25(17-24)29-20(2)26-18-31-19-27(33-26)23-7-5-4-6-8-23/h4-5,7,9-10,12-13,18-20,24-25,29H,3,6,8,11,14-17H2,1-2H3
InChIKeyAACONAMNPMFGGS-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.80
Rot. Bonds9

About ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate

ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate (PubChem CID 68762463) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate
PubChem CID68762463
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Nameethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(C2CCC(NC(C)C3=COC=C(C4=CC=CCC4)O3)C2)cc1
InChIInChI=1S/C28H35NO4/c1-3-32-28(30)16-11-21-9-12-22(13-10-21)24-14-15-25(17-24)29-20(2)26-18-31-19-27(33-26)23-7-5-4-6-8-23/h4-5,7,9-10,12-13,18-20,24-25,29H,3,6,8,11,14-17H2,1-2H3
InChIKeyAACONAMNPMFGGS-UHFFFAOYSA-N
XLogP5.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate (CID 68762463) is ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate is CCOC(=O)CCc1ccc(C2CCC(NC(C)C3=COC=C(C4=CC=CCC4)O3)C2)cc1.
What is the InChIKey of ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The InChIKey is AACONAMNPMFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-3-32-28(30)16-11-21-9-12-22(13-10-21)24-14-15-25(17-24)29-20(2)26-18-31-19-27(33-26)23-7-5-4-6-8-23/h4-5,7,9-10,12-13,18-20,24-25,29H,3,6,8,11,14-17H2,1-2H3.
What are the key properties of ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate?
ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate has a molecular weight of 449.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate is sourced from PubChem (CID 68762463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).