(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H25NO6 — CID 142699942

IUPAC(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCOc2cccc(-c3nc4ccccc4o3)c2)cc1)C(=O)O
InChIInChI=1S/C26H25NO6/c1-2-30-24(26(28)29)16-18-10-12-20(13-11-18)31-14-15-32-21-7-5-6-19(17-21)25-27-22-8-3-4-9-23(22)33-25/h3-13,17,24H,2,14-16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyXMSNSIPNEXYQJB-DEOSSOPVSA-N
MW447.49 g/mol
LogP4.98
Rot. Bonds11

About (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 142699942) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID142699942
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCOc2cccc(-c3nc4ccccc4o3)c2)cc1)C(=O)O
InChIInChI=1S/C26H25NO6/c1-2-30-24(26(28)29)16-18-10-12-20(13-11-18)31-14-15-32-21-7-5-6-19(17-21)25-27-22-8-3-4-9-23(22)33-25/h3-13,17,24H,2,14-16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeyXMSNSIPNEXYQJB-DEOSSOPVSA-N
XLogP4.98
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
3-[4-[2-[[4-(dimethylamino)-6-(3-ethoxyphenyl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142692761
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
2-[3-(2-methoxyethoxy)phenyl]-6-phenyl-1,3-benzoxazole
CID 23025912
2-ethoxy-3-[2-[(4-phenylmethoxyphenyl)methyl]-1,3-benzoxazol-5-yl]propanoic acid
CID 19918498
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 142699942) is (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCCOc2cccc(-c3nc4ccccc4o3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is XMSNSIPNEXYQJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25NO6/c1-2-30-24(26(28)29)16-18-10-12-20(13-11-18)31-14-15-32-21-7-5-6-19(17-21)25-27-22-8-3-4-9-23(22)33-25/h3-13,17,24H,2,14-16H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[3-(1,3-benzoxazol-2-yl)phenoxy]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 142699942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).