1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

C34H33ClN2O2 — CID 129135297

About 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol

1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 129135297) has the molecular formula C34H33ClN2O2 and a molecular weight of 537.10 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
• PubChem CID: 129135297
• Molecular Formula: C34H33ClN2O2
• Molecular Weight: 537.10 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
• SMILES: COc1ncc(-c2ccccc2Cl)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
• InChI: InChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,30-18-11-15-24-12-7-8-16-27(24)30)32(25-13-5-4-6-14-25)29-22-26(23-36-33(29)39-3)28-17-9-10-19-31(28)35/h4-19,22-23,32,38H,20-21H2,1-3H3
• InChIKey: KMHNMQPECGVJNL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.10
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The IUPAC name of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 129135297) is 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

What is the SMILES notation for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The canonical SMILES for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccccc2Cl)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.

What is the InChIKey of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The InChIKey is KMHNMQPECGVJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O2/c1-37(2)21-20-34(38,30-18-11-15-24-12-7-8-16-27(24)30)32(25-13-5-4-6-14-25)29-22-26(23-36-33(29)39-3)28-17-9-10-19-31(28)35/h4-19,22-23,32,38H,20-21H2,1-3H3.

What are the key properties of 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 537.10 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-chlorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 129135297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).