3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol

C29H33NO3 — CID 89319004

IUPAC3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(OC(CCCC)c2cccc(-c3ccc(C(=C)C)cc3)n2)cc1C
InChIInChI=1S/C29H33NO3/c1-6-7-11-29(33-25-16-17-28(21(4)18-25)32-19-22(5)31)27-10-8-9-26(30-27)24-14-12-23(13-15-24)20(2)3/h8-10,12-18,29,31H,2,5-7,11,19H2,1,3-4H3
InChIKeyRHFREQDKORNQGM-UHFFFAOYSA-N
MW443.59 g/mol
LogP7.85
Rot. Bonds11

About 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol

3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol (PubChem CID 89319004) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
PubChem CID89319004
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(OC(CCCC)c2cccc(-c3ccc(C(=C)C)cc3)n2)cc1C
InChIInChI=1S/C29H33NO3/c1-6-7-11-29(33-25-16-17-28(21(4)18-25)32-19-22(5)31)27-10-8-9-26(30-27)24-14-12-23(13-15-24)20(2)3/h8-10,12-18,29,31H,2,5-7,11,19H2,1,3-4H3
InChIKeyRHFREQDKORNQGM-UHFFFAOYSA-N
XLogP7.85
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.85
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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Related Compounds

2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
3-[4-[(1S)-1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenoxy]prop-1-en-2-ol
CID 89319108
[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]pentoxy]-2-methylphenyl] acetate
CID 90968659
2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 58629810
4-[1-[6-(4-chlorophenyl)-2-pyridinyl]pentoxy]-2-methylphenol
CID 69381377
3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
CID 69211889
[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
CID 91239317
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
2-[4-[1-[6-(4-acetyl-3-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenoxy]acetic acid;butane
CID 160899507
2-[4-[1-[6-(4-cyanophenyl)-2-pyridinyl]pentoxy]-2-ethylphenoxy]acetic acid;2-[2-ethyl-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 160691882
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
CID 11743745

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol (CID 89319004) is 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(OC(CCCC)c2cccc(-c3ccc(C(=C)C)cc3)n2)cc1C.
What is the InChIKey of 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol?
The InChIKey is RHFREQDKORNQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-6-7-11-29(33-25-16-17-28(21(4)18-25)32-19-22(5)31)27-10-8-9-26(30-27)24-14-12-23(13-15-24)20(2)3/h8-10,12-18,29,31H,2,5-7,11,19H2,1,3-4H3.
What are the key properties of 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol?
3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol has a molecular weight of 443.59 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]prop-1-en-2-ol is sourced from PubChem (CID 89319004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).