diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate

C20H26O5 — CID 101202224

IUPACdiethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
SMILESC/C=C(\c1ccc(OC)cc1)C1CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-5-16(14-8-10-15(23-4)11-9-14)17-12-13-20(17,18(21)24-6-2)19(22)25-7-3/h5,8-11,17H,6-7,12-13H2,1-4H3/b16-5+
InChIKeyXGYUCXMIDGGQNQ-FZSIALSZSA-N
MW346.42 g/mol
LogP3.62
Rot. Bonds7

About diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate

diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate (PubChem CID 101202224) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
PubChem CID101202224
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
SMILESC/C=C(\c1ccc(OC)cc1)C1CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O5/c1-5-16(14-8-10-15(23-4)11-9-14)17-12-13-20(17,18(21)24-6-2)19(22)25-7-3/h5,8-11,17H,6-7,12-13H2,1-4H3/b16-5+
InChIKeyXGYUCXMIDGGQNQ-FZSIALSZSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate (CID 101202224) is diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate is C/C=C(\c1ccc(OC)cc1)C1CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate?
The InChIKey is XGYUCXMIDGGQNQ-FZSIALSZSA-N. The full InChI is InChI=1S/C20H26O5/c1-5-16(14-8-10-15(23-4)11-9-14)17-12-13-20(17,18(21)24-6-2)19(22)25-7-3/h5,8-11,17H,6-7,12-13H2,1-4H3/b16-5+.
What are the key properties of diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate?
diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 101202224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).