2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H27NO7 — CID 10072607

IUPAC2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIInChI=1S/C25H27NO7/c1-29-22-13-18(25-26-23(30-2)15-33-25)6-9-21(22)32-11-3-10-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,15,17H,3-5,10-11,14H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyJEVZNVYCFVOWEQ-KRWDZBQOSA-N
MW453.49 g/mol
LogP4.71
Rot. Bonds11

About 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10072607) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10072607
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIInChI=1S/C25H27NO7/c1-29-22-13-18(25-26-23(30-2)15-33-25)6-9-21(22)32-11-3-10-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,15,17H,3-5,10-11,14H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyJEVZNVYCFVOWEQ-KRWDZBQOSA-N
XLogP4.71
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10072607) is 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1coc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1.
What is the InChIKey of 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is JEVZNVYCFVOWEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27NO7/c1-29-22-13-18(25-26-23(30-2)15-33-25)6-9-21(22)32-11-3-10-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,15,17H,3-5,10-11,14H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 453.49 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[2-methoxy-4-(4-methoxy-1,3-oxazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10072607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).