ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

C26H30O5S — CID 23204093

IUPACethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(C)O)c1ccccc1C
InChIInChI=1S/C26H30O5S/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/h5-10,13-15,17,19,24,27H,4,11-12,16H2,1-3H3
InChIKeyQDBNSKKVGNHPRX-UHFFFAOYSA-N
MW454.59 g/mol
LogP6.15
Rot. Bonds11

About ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (PubChem CID 23204093) has the molecular formula C26H30O5S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
PubChem CID23204093
Molecular FormulaC26H30O5S
Molecular Weight454.59 g/mol
Exact Mass454.18
IUPAC Nameethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)ccc1C(C)O)c1ccccc1C
InChIInChI=1S/C26H30O5S/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/h5-10,13-15,17,19,24,27H,4,11-12,16H2,1-3H3
InChIKeyQDBNSKKVGNHPRX-UHFFFAOYSA-N
XLogP6.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate with MolForge

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Related Compounds

ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010205
(4S)-4-[2-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70226121
(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223709
ethyl 4-(2-acetyl-5-phenylmethoxyphenoxy)-4-phenylbutanoate
CID 23204307
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (CID 23204093) is ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-[2-(1-hydroxyethyl)-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-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The InChIKey is QDBNSKKVGNHPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5S/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/h5-10,13-15,17,19,24,27H,4,11-12,16H2,1-3H3.
What are the key properties of ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate has a molecular weight of 454.59 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 23204093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).