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

C22H23NO5 — CID 24776382

IUPAC2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIInChI=1S/C22H23NO5/c1-14-19-7-5-18(13-21(19)28-23-14)27-10-2-9-26-17-6-8-20-15(11-17)3-4-16(20)12-22(24)25/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyOSVNFBIFFWEZCZ-INIZCTEOSA-N
MW381.43 g/mol
LogP4.49
Rot. Bonds8

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

2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776382) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776382
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIInChI=1S/C22H23NO5/c1-14-19-7-5-18(13-21(19)28-23-14)27-10-2-9-26-17-6-8-20-15(11-17)3-4-16(20)12-22(24)25/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyOSVNFBIFFWEZCZ-INIZCTEOSA-N
XLogP4.49
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.49
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-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776382) is 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1noc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12.
What is the InChIKey of 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is OSVNFBIFFWEZCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14-19-7-5-18(13-21(19)28-23-14)27-10-2-9-26-17-6-8-20-15(11-17)3-4-16(20)12-22(24)25/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 4.49, 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-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).