3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

C18H22Cl2O2 — CID 21483926

IUPAC3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CCC2
InChIInChI=1S/C18H22Cl2O2/c1-18(12-7-3-4-8-12)9-5-6-11-10-13(22-2)15(19)16(20)14(11)17(18)21/h10,12H,3-9H2,1-2H3
InChIKeyFEZPJVWLTDRQKN-UHFFFAOYSA-N
MW341.28 g/mol
LogP5.72
Rot. Bonds2

About 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one

3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 21483926) has the molecular formula C18H22Cl2O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID21483926
Molecular FormulaC18H22Cl2O2
Molecular Weight341.28 g/mol
Exact Mass340.10
IUPAC Name3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESCOc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CCC2
InChIInChI=1S/C18H22Cl2O2/c1-18(12-7-3-4-8-12)9-5-6-11-10-13(22-2)15(19)16(20)14(11)17(18)21/h10,12H,3-9H2,1-2H3
InChIKeyFEZPJVWLTDRQKN-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.28
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 21483926) is 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is COc1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)CCC2.
What is the InChIKey of 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is FEZPJVWLTDRQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2O2/c1-18(12-7-3-4-8-12)9-5-6-11-10-13(22-2)15(19)16(20)14(11)17(18)21/h10,12H,3-9H2,1-2H3.
What are the key properties of 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one?
3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 341.28 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-6-cyclopentyl-2-methoxy-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 21483926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).