2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C34H35ClO5 — CID 17132334

About 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 17132334) has the molecular formula C34H35ClO5 and a molecular weight of 559.10 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 17132334
• Molecular Formula: C34H35ClO5
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.22
• IUPAC Name: 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2c(OCc3ccccc3Cl)ccc3ccccc23)=C(O)C1
• InChI: InChI=1S/C34H35ClO5/c1-33(2)15-24(36)30(25(37)16-33)32(31-26(38)17-34(3,4)18-27(31)39)29-22-11-7-5-9-20(22)13-14-28(29)40-19-21-10-6-8-12-23(21)35/h5-14,32,36,38H,15-19H2,1-4H3
• InChIKey: SHKFWFRQMCAJQP-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 17132334) is 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2c(OCc3ccccc3Cl)ccc3ccccc23)=C(O)C1.

What is the InChIKey of 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is SHKFWFRQMCAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClO5/c1-33(2)15-24(36)30(25(37)16-33)32(31-26(38)17-34(3,4)18-27(31)39)29-22-11-7-5-9-20(22)13-14-28(29)40-19-21-10-6-8-12-23(21)35/h5-14,32,36,38H,15-19H2,1-4H3.

What are the key properties of 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?

2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 559.10 g/mol, XLogP of 8.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 17132334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).