2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid

C26H25NO5 — CID 19918498

IUPAC2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)nc2c1)C(=O)O
InChIInChI=1S/C26H25NO5/c1-2-30-24(26(28)29)15-20-10-13-23-22(14-20)27-25(32-23)16-18-8-11-21(12-9-18)31-17-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3,(H,28,29)
InChIKeyCECRKWHJJDELIK-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.03
Rot. Bonds10

About 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid

2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid (PubChem CID 19918498) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
PubChem CID19918498
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
SMILESCCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)nc2c1)C(=O)O
InChIInChI=1S/C26H25NO5/c1-2-30-24(26(28)29)15-20-10-13-23-22(14-20)27-25(32-23)16-18-8-11-21(12-9-18)31-17-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3,(H,28,29)
InChIKeyCECRKWHJJDELIK-UHFFFAOYSA-N
XLogP5.03
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142699942
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
(2S)-2-ethoxy-N-hydroxy-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 90468820
3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 44625054
N-(2-benzyl-1,3-benzoxazol-5-yl)-4-butoxybenzamide
CID 17163160

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid (CID 19918498) is 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid is CCOC(Cc1ccc2oc(Cc3ccc(OCc4ccccc4)cc3)nc2c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid?
The InChIKey is CECRKWHJJDELIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-2-30-24(26(28)29)15-20-10-13-23-22(14-20)27-25(32-23)16-18-8-11-21(12-9-18)31-17-19-6-4-3-5-7-19/h3-14,24H,2,15-17H2,1H3,(H,28,29).
What are the key properties of 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid?
2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 19918498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).