diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate

C18H22O5 — CID 101202202

IUPACdiethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
SMILESC=C(c1ccc(OC)cc1)C1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-5-22-16(19)18(17(20)23-6-2)11-15(18)12(3)13-7-9-14(21-4)10-8-13/h7-10,15H,3,5-6,11H2,1-2,4H3
InChIKeyPCBQEATXUMVBJB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.84
Rot. Bonds7

About diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate

diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 101202202) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
PubChem CID101202202
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namediethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
SMILESC=C(c1ccc(OC)cc1)C1CC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H22O5/c1-5-22-16(19)18(17(20)23-6-2)11-15(18)12(3)13-7-9-14(21-4)10-8-13/h7-10,15H,3,5-6,11H2,1-2,4H3
InChIKeyPCBQEATXUMVBJB-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.84
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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Related Compounds

diethyl 2-[(Z)-1-(4-methoxyphenyl)prop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202224
cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
CID 10983385
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
ethyl 1-amino-3-(4-methoxyphenoxy)cyclopentane-1-carboxylate
CID 79649236
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
diethyl 2-[(4-methoxyphenyl)methyl]piperidine-3,3-dicarboxylate;hydrochloride
CID 21436300
cis-ethyl (1R,2S)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate;hydrochloride
CID 13218479
ethyl 3-(iodomethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322193

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate (CID 101202202) is diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate is C=C(c1ccc(OC)cc1)C1CC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is PCBQEATXUMVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-5-22-16(19)18(17(20)23-6-2)11-15(18)12(3)13-7-9-14(21-4)10-8-13/h7-10,15H,3,5-6,11H2,1-2,4H3.
What are the key properties of diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate?
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 101202202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).