methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate

C17H19ClO2 — CID 164568843

IUPACmethyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)CC2CCCC2C1
InChIInChI=1S/C17H19ClO2/c1-20-17(19)16-10-13-4-2-3-12(13)9-15(16)11-5-7-14(18)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyIRZNURXSWKGNKH-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.48
Rot. Bonds2

About methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate

methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate (PubChem CID 164568843) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate
PubChem CID164568843
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Namemethyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(Cl)cc2)CC2CCCC2C1
InChIInChI=1S/C17H19ClO2/c1-20-17(19)16-10-13-4-2-3-12(13)9-15(16)11-5-7-14(18)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyIRZNURXSWKGNKH-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate (CID 164568843) is methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate is COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCCC2C1.
What is the InChIKey of methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate?
The InChIKey is IRZNURXSWKGNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-20-17(19)16-10-13-4-2-3-12(13)9-15(16)11-5-7-14(18)8-6-11/h5-8,12-13H,2-4,9-10H2,1H3.
What are the key properties of methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate?
methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate has a molecular weight of 290.79 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-2,3,3a,4,7,7a-hexahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 164568843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).