2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C23H25NO5 — CID 24776381

IUPAC2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1noc2c(C)c(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIInChI=1S/C23H25NO5/c1-14-21(9-8-19-15(2)24-29-23(14)19)28-11-3-10-27-18-6-7-20-16(12-18)4-5-17(20)13-22(25)26/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyGYLMBHYEEPSETC-KRWDZBQOSA-N
MW395.46 g/mol
LogP4.80
Rot. Bonds8

About 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776381) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776381
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1noc2c(C)c(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12
InChIInChI=1S/C23H25NO5/c1-14-21(9-8-19-15(2)24-29-23(14)19)28-11-3-10-27-18-6-7-20-16(12-18)4-5-17(20)13-22(25)26/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyGYLMBHYEEPSETC-KRWDZBQOSA-N
XLogP4.80
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9910188
2-[(1S)-5-{3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776382
2-[(1S)-5-[3-(1,2-benzoxazol-6-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776383
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
2-[(1S)-5-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776380
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2-oxazol-5-yl]benzene-1,3-diol
CID 727517
2-[4-Benzo[d]furan-2-yl-3-(trifluoromethyl)isoxazol-5-yl]-5-methoxyphenol
CID 1183154
6-Methoxy-3-phenylbenzo[d]isoxazole
CID 3286009
2-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-propionic acid
CID 9924989
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313
(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6-yloxy)-(4-isopropyl-phenyl)-acetic acid
CID 10161854

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776381) is 2-[(1S)-5-[3-[(3,7-dimethyl-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-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1noc2c(C)c(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12.
What is the InChIKey of 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is GYLMBHYEEPSETC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-21(9-8-19-15(2)24-29-23(14)19)28-11-3-10-27-18-6-7-20-16(12-18)4-5-17(20)13-22(25)26/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.80, 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-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).