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

C21H23ClO3 — CID 23136521

IUPACmethyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2c3cc(Cl)ccc3CC2(C)C)cc1
InChIInChI=1S/C21H23ClO3/c1-21(2)13-15-7-8-16(22)12-18(15)20(21)25-17-9-4-14(5-10-17)6-11-19(23)24-3/h4-5,7-10,12,20H,6,11,13H2,1-3H3
InChIKeyHWGGFRFNQJSSOO-UHFFFAOYSA-N
MW358.87 g/mol
LogP5.15
Rot. Bonds5

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

methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate (PubChem CID 23136521) has the molecular formula C21H23ClO3 and a molecular weight of 358.87 g/mol. Its IUPAC name is methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate
PubChem CID23136521
Molecular FormulaC21H23ClO3
Molecular Weight358.87 g/mol
Exact Mass358.13
IUPAC Namemethyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2c3cc(Cl)ccc3CC2(C)C)cc1
InChIInChI=1S/C21H23ClO3/c1-21(2)13-15-7-8-16(22)12-18(15)20(21)25-17-9-4-14(5-10-17)6-11-19(23)24-3/h4-5,7-10,12,20H,6,11,13H2,1-3H3
InChIKeyHWGGFRFNQJSSOO-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate (CID 23136521) is methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate is COC(=O)CCc1ccc(OC2c3cc(Cl)ccc3CC2(C)C)cc1.
What is the InChIKey of methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate?
The InChIKey is HWGGFRFNQJSSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3/c1-21(2)13-15-7-8-16(22)12-18(15)20(21)25-17-9-4-14(5-10-17)6-11-19(23)24-3/h4-5,7-10,12,20H,6,11,13H2,1-3H3.
What are the key properties of methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate?
methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate has a molecular weight of 358.87 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-chloro-2,2-dimethyl-1,3-dihydroinden-1-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 23136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).