3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol

C26H28ClNO3 — CID 89319108

IUPAC3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(O[C@@H](CCCC)c2cccc(-c3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C26H28ClNO3/c1-4-5-9-26(31-22-14-15-25(18(2)16-22)30-17-19(3)29)24-8-6-7-23(28-24)20-10-12-21(27)13-11-20/h6-8,10-16,26,29H,3-5,9,17H2,1-2H3/t26-/m0/s1
InChIKeyLOCZWCMKOJKFCA-SANMLTNESA-N
MW437.97 g/mol
LogP7.47
Rot. Bonds10

About 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol

3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol (PubChem CID 89319108) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
PubChem CID89319108
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(O[C@@H](CCCC)c2cccc(-c3ccc(Cl)cc3)n2)cc1C
InChIInChI=1S/C26H28ClNO3/c1-4-5-9-26(31-22-14-15-25(18(2)16-22)30-17-19(3)29)24-8-6-7-23(28-24)20-10-12-21(27)13-11-20/h6-8,10-16,26,29H,3-5,9,17H2,1-2H3/t26-/m0/s1
InChIKeyLOCZWCMKOJKFCA-SANMLTNESA-N
XLogP7.47
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol (CID 89319108) is 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(O[C@@H](CCCC)c2cccc(-c3ccc(Cl)cc3)n2)cc1C.
What is the InChIKey of 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol?
The InChIKey is LOCZWCMKOJKFCA-SANMLTNESA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-4-5-9-26(31-22-14-15-25(18(2)16-22)30-17-19(3)29)24-8-6-7-23(28-24)20-10-12-21(27)13-11-20/h6-8,10-16,26,29H,3-5,9,17H2,1-2H3/t26-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol?
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol has a molecular weight of 437.97 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol is sourced from PubChem (CID 89319108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).