2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid

C50H51NO10 — CID 160623624

IUPAC2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.CCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)cc2c1)C(=O)O
InChIInChI=1S/C27H26O5.C23H25NO5/c1-2-30-26(27(28)29)16-21-10-13-25-22(14-21)17-24(32-25)15-19-8-11-23(12-9-19)31-18-20-6-4-3-5-7-20;1-3-27-21(23(25)26)15-17-9-11-19(12-10-17)28-14-13-20-16(2)29-22(24-20)18-7-5-4-6-8-18/h3-14,17,26H,2,15-16,18H2,1H3,(H,28,29);4-12,21H,3,13-15H2,1-2H3,(H,25,26)
InChIKeyRGZZXLOLKDLJHO-UHFFFAOYSA-N
MW825.95 g/mol
LogP9.94
Rot. Bonds20

About 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid

2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid (PubChem CID 160623624) has the molecular formula C50H51NO10 and a molecular weight of 825.95 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid
PubChem CID160623624
Molecular FormulaC50H51NO10
Molecular Weight825.95 g/mol
Exact Mass825.35
IUPAC Name2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.CCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)cc2c1)C(=O)O
InChIInChI=1S/C27H26O5.C23H25NO5/c1-2-30-26(27(28)29)16-21-10-13-25-22(14-21)17-24(32-25)15-19-8-11-23(12-9-19)31-18-20-6-4-3-5-7-20;1-3-27-21(23(25)26)15-17-9-11-19(12-10-17)28-14-13-20-16(2)29-22(24-20)18-7-5-4-6-8-18/h3-14,17,26H,2,15-16,18H2,1H3,(H,28,29);4-12,21H,3,13-15H2,1-2H3,(H,25,26)
InChIKeyRGZZXLOLKDLJHO-UHFFFAOYSA-N
XLogP9.94
TPSA150.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid with MolForge

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Related Compounds

ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
CID 19918498
ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
CID 10671958
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 18003547
ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
CID 10550862
bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate
CID 91607136

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid (CID 160623624) is 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid is CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.CCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)cc2c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid?
The InChIKey is RGZZXLOLKDLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5.C23H25NO5/c1-2-30-26(27(28)29)16-21-10-13-25-22(14-21)17-24(32-25)15-19-8-11-23(12-9-19)31-18-20-6-4-3-5-7-20;1-3-27-21(23(25)26)15-17-9-11-19(12-10-17)28-14-13-20-16(2)29-22(24-20)18-7-5-4-6-8-18/h3-14,17,26H,2,15-16,18H2,1H3,(H,28,29);4-12,21H,3,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid?
2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid has a molecular weight of 825.95 g/mol, XLogP of 9.94, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 160623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).