3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid

C21H24O3 — CID 23136529

IUPAC3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
SMILESCc1ccc2c(c1)C(Oc1ccc(CCC(=O)O)cc1)C(C)(C)C2
InChIInChI=1S/C21H24O3/c1-14-4-8-16-13-21(2,3)20(18(16)12-14)24-17-9-5-15(6-10-17)7-11-19(22)23/h4-6,8-10,12,20H,7,11,13H2,1-3H3,(H,22,23)
InChIKeySCVYCTDDPAQCAA-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.71
Rot. Bonds5

About 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid

3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid (PubChem CID 23136529) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
PubChem CID23136529
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
SMILESCc1ccc2c(c1)C(Oc1ccc(CCC(=O)O)cc1)C(C)(C)C2
InChIInChI=1S/C21H24O3/c1-14-4-8-16-13-21(2,3)20(18(16)12-14)24-17-9-5-15(6-10-17)7-11-19(22)23/h4-6,8-10,12,20H,7,11,13H2,1-3H3,(H,22,23)
InChIKeySCVYCTDDPAQCAA-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid (CID 23136529) is 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid is Cc1ccc2c(c1)C(Oc1ccc(CCC(=O)O)cc1)C(C)(C)C2.
What is the InChIKey of 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The InChIKey is SCVYCTDDPAQCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-14-4-8-16-13-21(2,3)20(18(16)12-14)24-17-9-5-15(6-10-17)7-11-19(22)23/h4-6,8-10,12,20H,7,11,13H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2,6-trimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 23136529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).