4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C18H22Cl2O2 — CID 101273415

IUPAC4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC12CCCC1C(CCc1c(Cl)ccc(O)c1Cl)C(=O)CC2
InChIInChI=1S/C18H22Cl2O2/c1-18-9-2-3-13(18)11(15(21)8-10-18)4-5-12-14(19)6-7-16(22)17(12)20/h6-7,11,13,22H,2-5,8-10H2,1H3
InChIKeyMWXKBVDIGDTQNX-UHFFFAOYSA-N
MW341.28 g/mol
LogP5.42
Rot. Bonds3

About 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 101273415) has the molecular formula C18H22Cl2O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID101273415
Molecular FormulaC18H22Cl2O2
Molecular Weight341.28 g/mol
Exact Mass340.10
IUPAC Name4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC12CCCC1C(CCc1c(Cl)ccc(O)c1Cl)C(=O)CC2
InChIInChI=1S/C18H22Cl2O2/c1-18-9-2-3-13(18)11(15(21)8-10-18)4-5-12-14(19)6-7-16(22)17(12)20/h6-7,11,13,22H,2-5,8-10H2,1H3
InChIKeyMWXKBVDIGDTQNX-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 101273415) is 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC12CCCC1C(CCc1c(Cl)ccc(O)c1Cl)C(=O)CC2.
What is the InChIKey of 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is MWXKBVDIGDTQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2O2/c1-18-9-2-3-13(18)11(15(21)8-10-18)4-5-12-14(19)6-7-16(22)17(12)20/h6-7,11,13,22H,2-5,8-10H2,1H3.
What are the key properties of 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 341.28 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichloro-3-hydroxyphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 101273415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).