[4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol

C23H29Cl2NO — CID 22005272

About [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol

[4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol (PubChem CID 22005272) has the molecular formula C23H29Cl2NO and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol
• PubChem CID: 22005272
• Molecular Formula: C23H29Cl2NO
• Molecular Weight: 406.40 g/mol
• Exact Mass: 405.16
• IUPAC Name: [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol
• SMILES: CCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H29Cl2NO/c1-6-7-8-9-17-21(16-10-11-19(24)20(25)12-16)18(13-27)23(15(4)5)26-22(17)14(2)3/h8-12,14-15,27H,6-7,13H2,1-5H3/b9-8+
• InChIKey: ISMIGHBJHQHRNZ-CMDGGOBGSA-N
• XLogP: 7.61
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol?

The IUPAC name of [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol (CID 22005272) is [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

What is the SMILES notation for [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol?

The canonical SMILES for [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol is CCC/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol?

The InChIKey is ISMIGHBJHQHRNZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H29Cl2NO/c1-6-7-8-9-17-21(16-10-11-19(24)20(25)12-16)18(13-27)23(15(4)5)26-22(17)14(2)3/h8-12,14-15,27H,6-7,13H2,1-5H3/b9-8+.

What are the key properties of [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol?

[4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol has a molecular weight of 406.40 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dichlorophenyl)-5-[(E)-pent-1-enyl]-2,6-di(propan-2-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 22005272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).