ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate

C20H26O5 — CID 135072529

IUPACethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1(Cc2ccc(OC)cc2)CCC(OCC)=CC1=O
InChIInChI=1S/C20H26O5/c1-4-24-17-10-11-20(18(21)12-17,14-19(22)25-5-2)13-15-6-8-16(23-3)9-7-15/h6-9,12H,4-5,10-11,13-14H2,1-3H3
InChIKeyDQFAZCSRBVVEJK-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate

ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 135072529) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID135072529
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Nameethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1(Cc2ccc(OC)cc2)CCC(OCC)=CC1=O
InChIInChI=1S/C20H26O5/c1-4-24-17-10-11-20(18(21)12-17,14-19(22)25-5-2)13-15-6-8-16(23-3)9-7-15/h6-9,12H,4-5,10-11,13-14H2,1-3H3
InChIKeyDQFAZCSRBVVEJK-UHFFFAOYSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate
CID 11138833
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
3-methoxy-6-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-one
CID 135072532
1-[(4-methoxyphenyl)methyl]cyclopropan-1-amine;hydrochloride
CID 75361270
ethyl 2-[1-(3-methoxyphenyl)-2-oxocyclohexyl]acetate
CID 12838404
(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
ethyl 2-(6-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl)acetate
CID 101340155
ethyl 2-[1-(3-methoxyphenyl)-2-oxocycloheptyl]acetate
CID 23345431
ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]piperidine-4-carboxylate
CID 42360252
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
methyl 3-[(1R)-1-[[4-[2-(ethoxycarbonylamino)ethoxy]phenyl]methyl]-2-oxocyclohexyl]propanoate
CID 10621305
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate (CID 135072529) is ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate is CCOC(=O)CC1(Cc2ccc(OC)cc2)CCC(OCC)=CC1=O.
What is the InChIKey of ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is DQFAZCSRBVVEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-4-24-17-10-11-20(18(21)12-17,14-19(22)25-5-2)13-15-6-8-16(23-3)9-7-15/h6-9,12H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate?
ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 346.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-ethoxy-1-[(4-methoxyphenyl)methyl]-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 135072529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).