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

C20H21ClO3 — CID 23136343

IUPAC3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
SMILESCC1(C)Cc2ccc(Cl)cc2C1Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H21ClO3/c1-20(2)12-14-6-7-15(21)11-17(14)19(20)24-16-8-3-13(4-9-16)5-10-18(22)23/h3-4,6-9,11,19H,5,10,12H2,1-2H3,(H,22,23)
InChIKeyFRMRCCGDXXZBFZ-UHFFFAOYSA-N
MW344.84 g/mol
LogP5.06
Rot. Bonds5

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

3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid (PubChem CID 23136343) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
PubChem CID23136343
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid
SMILESCC1(C)Cc2ccc(Cl)cc2C1Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H21ClO3/c1-20(2)12-14-6-7-15(21)11-17(14)19(20)24-16-8-3-13(4-9-16)5-10-18(22)23/h3-4,6-9,11,19H,5,10,12H2,1-2H3,(H,22,23)
InChIKeyFRMRCCGDXXZBFZ-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid (CID 23136343) is 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid is CC1(C)Cc2ccc(Cl)cc2C1Oc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
The InChIKey is FRMRCCGDXXZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-20(2)12-14-6-7-15(21)11-17(14)19(20)24-16-8-3-13(4-9-16)5-10-18(22)23/h3-4,6-9,11,19H,5,10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid?
3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid has a molecular weight of 344.84 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 23136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).