ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate

C17H18O5 — CID 165348272

IUPACethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccco1)c1ccc(OC)cc1
InChIInChI=1S/C17H18O5/c1-3-21-16(18)11-14(17(19)15-5-4-10-22-15)12-6-8-13(20-2)9-7-12/h4-10,14H,3,11H2,1-2H3
InChIKeyJMBSSAUMINTACF-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.21
Rot. Bonds7

About ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate

ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate (PubChem CID 165348272) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate
PubChem CID165348272
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Nameethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccco1)c1ccc(OC)cc1
InChIInChI=1S/C17H18O5/c1-3-21-16(18)11-14(17(19)15-5-4-10-22-15)12-6-8-13(20-2)9-7-12/h4-10,14H,3,11H2,1-2H3
InChIKeyJMBSSAUMINTACF-UHFFFAOYSA-N
XLogP3.21
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-4-(furan-2-yl)-3-methyl-4-oxobutanoate
CID 134968543
ethyl 3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 3541433
4-[1-(furan-2-yl)-1,4-dioxopentan-2-yl]benzoic acid
CID 16752300
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240
ethyl (3S)-3-(furan-2-yl)-3-(3-methoxyphenyl)propanoate
CID 132919286
ethyl 2-(furan-2-carbonyl)-3-oxobutanoate
CID 2759235
3-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)propanamide
CID 110296570
N-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 40938970
ethyl 2-diethoxyphosphoryl-3-(furan-2-yl)-3-oxopropanoate
CID 10591620
sodium;ethyl 3-(furan-2-yl)-3-oxopropanoate;hydride
CID 175451832
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate (CID 165348272) is ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate is CCOC(=O)CC(C(=O)c1ccco1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is JMBSSAUMINTACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-3-21-16(18)11-14(17(19)15-5-4-10-22-15)12-6-8-13(20-2)9-7-12/h4-10,14H,3,11H2,1-2H3.
What are the key properties of ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate?
ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 302.33 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-3-(4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 165348272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).