2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C27H27NO5S — CID 68555115

IUPAC2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyOSEKPGKRJREYQB-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.30
Rot. Bonds10

About 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 68555115) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID68555115
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O
InChIInChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30)
InChIKeyOSEKPGKRJREYQB-UHFFFAOYSA-N
XLogP6.30
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-((5-(4-(Trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11327951
{2-Methyl-4-[3-(4-trifluoromethyl-phenyl)-isoxazol-5-ylmethylsulfanyl]-phenoxy}-acetic Acid
CID 22229253
{2-Methyl-4-[5-(4-trifluoromethyl-phenyl)-isoxazol-3-ylmethylsulfanyl]-phenoxy}-acetic acid
CID 22229314
1-[[4-Ethyl-5-[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70685573
1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
(E)-3-(4-((2-(3,5-dimethylisoxazol-4-yl)-6-hydroxybenzo-[b]thiophen-3-yl)oxy)-phenyl)acrylic acid
CID 78321759
(5-Thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-cyanophenoxy)propanoate
CID 45352259
(E)-3-phenyl-1-[4-[(3-thiophen-2-yl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-en-1-one
CID 155533646
3-Methyl-5-[5-[4-(2-thienyl)phenoxy]pentyl]isoxazole
CID 10336575
5-[5-[2,6-Dimethyl-4-(5-methyl-2-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954766
5-[5-[2,6-Dimethyl-4-(3-thienyl)phenoxy]pentyl]-3-methyl-isoxazole
CID 15954767
(5-(thiophen-2-yl)isoxazol-3-yl)methyl 4-oxo-4H-chromene-2-carboxylate
CID 8648549

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 68555115) is 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCc2sc(-c3ccc(-c4cc(C)no4)cc3)cc2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is OSEKPGKRJREYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-31-24(27(29)30)15-19-5-11-22(12-6-19)32-16-26-17(2)13-25(34-26)21-9-7-20(8-10-21)23-14-18(3)28-33-23/h5-14,24H,4,15-16H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 477.58 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68555115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).