2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C21H21NO5 — CID 24776383

IUPAC2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21
InChIInChI=1S/C21H21NO5/c23-21(24)11-15-3-2-14-10-17(6-7-19(14)15)25-8-1-9-26-18-5-4-16-13-22-27-20(16)12-18/h4-7,10,12-13,15H,1-3,8-9,11H2,(H,23,24)/t15-/m0/s1
InChIKeyJVXRNVODACSYED-HNNXBMFYSA-N
MW367.40 g/mol
LogP4.18
Rot. Bonds8

About 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776383) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776383
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21
InChIInChI=1S/C21H21NO5/c23-21(24)11-15-3-2-14-10-17(6-7-19(14)15)25-8-1-9-26-18-5-4-16-13-22-27-20(16)12-18/h4-7,10,12-13,15H,1-3,8-9,11H2,(H,23,24)/t15-/m0/s1
InChIKeyJVXRNVODACSYED-HNNXBMFYSA-N
XLogP4.18
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776383) is 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4cnoc4c3)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is JVXRNVODACSYED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-21(24)11-15-3-2-14-10-17(6-7-19(14)15)25-8-1-9-26-18-5-4-16-13-22-27-20(16)12-18/h4-7,10,12-13,15H,1-3,8-9,11H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).