ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate

C17H22O4 — CID 177244801

IUPACethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H22O4/c1-4-21-17(18)13-7-5-12(6-8-13)15-10-9-14(19-2)11-16(15)20-3/h5,9-11,13H,4,6-8H2,1-3H3
InChIKeyYGTQVWCTRWNUFQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.45
Rot. Bonds5

About ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 177244801) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
PubChem CID177244801
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(OC)cc2OC)CC1
InChIInChI=1S/C17H22O4/c1-4-21-17(18)13-7-5-12(6-8-13)15-10-9-14(19-2)11-16(15)20-3/h5,9-11,13H,4,6-8H2,1-3H3
InChIKeyYGTQVWCTRWNUFQ-UHFFFAOYSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1S)-4-(2-amino-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67443876
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethyl 4-(4-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485050
ethyl (1R,6S)-4-(2,4-dimethoxyphenyl)-6-(2,5-dimethoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99803062
ethyl 4-(2-methyl-6-oxo-1H-pyrimidin-5-yl)cyclohex-3-ene-1-carboxylate
CID 90182158
ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
pentyl 4-[4-(4-methoxyphenyl)cyclohexen-1-yl]cyclohex-3-ene-1-carboxylate
CID 19986876
ethyl 4-(3-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 58801072
ethyl (1S)-4-(3-amino-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 67445034
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate (CID 177244801) is ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YGTQVWCTRWNUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-21-17(18)13-7-5-12(6-8-13)15-10-9-14(19-2)11-16(15)20-3/h5,9-11,13H,4,6-8H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 177244801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).