benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C20H27NO4 — CID 144917328

IUPACbenzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCCOC1CCC(/C=C/C(=O)N2CCOC2=O)CC1.c1ccccc1
InChIInChI=1S/C14H21NO4.C6H6/c1-2-18-12-6-3-11(4-7-12)5-8-13(16)15-9-10-19-14(15)17;1-2-4-6-5-3-1/h5,8,11-12H,2-4,6-7,9-10H2,1H3;1-6H/b8-5+;
InChIKeyOFPCQKRQLGBHPU-HAAWTFQLSA-N
MW345.44 g/mol
LogP3.80
Rot. Bonds4

About benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one

benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 144917328) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namebenzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID144917328
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebenzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCCOC1CCC(/C=C/C(=O)N2CCOC2=O)CC1.c1ccccc1
InChIInChI=1S/C14H21NO4.C6H6/c1-2-18-12-6-3-11(4-7-12)5-8-13(16)15-9-10-19-14(15)17;1-2-4-6-5-3-1/h5,8,11-12H,2-4,6-7,9-10H2,1H3;1-6H/b8-5+;
InChIKeyOFPCQKRQLGBHPU-HAAWTFQLSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 144917328) is benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one is CCOC1CCC(/C=C/C(=O)N2CCOC2=O)CC1.c1ccccc1.
What is the InChIKey of benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is OFPCQKRQLGBHPU-HAAWTFQLSA-N. The full InChI is InChI=1S/C14H21NO4.C6H6/c1-2-18-12-6-3-11(4-7-12)5-8-13(16)15-9-10-19-14(15)17;1-2-4-6-5-3-1/h5,8,11-12H,2-4,6-7,9-10H2,1H3;1-6H/b8-5+;.
What are the key properties of benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 345.44 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[(E)-3-(4-ethoxycyclohexyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 144917328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).