ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

C26H28O5S — CID 10503817

IUPACethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(C)=O)c1ccccc1C
InChIInChI=1S/C26H28O5S/c1-4-29-26(28)12-11-24(22-8-6-5-7-18(22)2)31-25-15-21(9-10-23(25)19(3)27)30-16-20-13-14-32-17-20/h5-10,13-15,17,24H,4,11-12,16H2,1-3H3
InChIKeyQWDWUUHJHNJHIU-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.30
Rot. Bonds11

About ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (PubChem CID 10503817) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
PubChem CID10503817
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Nameethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(C)=O)c1ccccc1C
InChIInChI=1S/C26H28O5S/c1-4-29-26(28)12-11-24(22-8-6-5-7-18(22)2)31-25-15-21(9-10-23(25)19(3)27)30-16-20-13-14-32-17-20/h5-10,13-15,17,24H,4,11-12,16H2,1-3H3
InChIKeyQWDWUUHJHNJHIU-UHFFFAOYSA-N
XLogP6.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-[5-(5-methyl-2-thienyl)-5-oxo-pentoxy]benzoate
CID 3007749
4-[3-(3-Acetylthiophen-2-yl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540239
(R)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 9953204
(S)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10669120
4-[2-Carbamoyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10693679
4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
4-[2-Cyano-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010244
4-Methyl-9-phenyl-8-(thiophene-2-carbonyl)furo[2,3-h]chromen-2-one
CID 44553009
8-Benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
CID 45104201
4-Methyl-9-phenyl-8-(thiophene-3-carbonyl)furo[2,3-h]chromen-2-one
CID 45104405
Propan-2-yl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
CID 708276
[3-(4-Methylphenoxy)-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 992371

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (CID 10503817) is ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is CCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(C)=O)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The InChIKey is QWDWUUHJHNJHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5S/c1-4-29-26(28)12-11-24(22-8-6-5-7-18(22)2)31-25-15-21(9-10-23(25)19(3)27)30-16-20-13-14-32-17-20/h5-10,13-15,17,24H,4,11-12,16H2,1-3H3.
What are the key properties of ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate has a molecular weight of 452.57 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-acetyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 10503817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).