[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

C23H31Cl2NO — CID 101176924

IUPAC[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2NO/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/h10-12,14-15,27H,6-9,13H2,1-5H3
InChIKeyWFUSDUDDXVSPFD-UHFFFAOYSA-N
MW408.41 g/mol
LogP7.53
Rot. Bonds8

About [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol

[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (PubChem CID 101176924) has the molecular formula C23H31Cl2NO and a molecular weight of 408.41 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
PubChem CID101176924
Molecular FormulaC23H31Cl2NO
Molecular Weight408.41 g/mol
Exact Mass407.18
IUPAC Name[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
SMILESCCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2NO/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/h10-12,14-15,27H,6-9,13H2,1-5H3
InChIKeyWFUSDUDDXVSPFD-UHFFFAOYSA-N
XLogP7.53
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The IUPAC name of [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol (CID 101176924) is [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The canonical SMILES for [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is CCCCCc1c(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-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
The InChIKey is WFUSDUDDXVSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO/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/h10-12,14-15,27H,6-9,13H2,1-5H3.
What are the key properties of [4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol?
[4-(3,4-dichlorophenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol has a molecular weight of 408.41 g/mol, XLogP of 7.53, 8 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-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 101176924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).