(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol

C26H33NO3 — CID 135569228

IUPAC(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(CCC)/C(=C/CO)C(O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1
InChIInChI=1S/C26H33NO3/c1-5-8-18(2)23(12-14-28)25(29)11-10-22(24-9-6-7-13-27-24)17-21-15-19(3)26(30)20(4)16-21/h6-7,9,12-13,15-17,25,28-30H,2,5,8,10-11,14H2,1,3-4H3/b22-17-,23-12-
InChIKeyXCZDXEPJOYWXLC-YOAUXSLDSA-N
MW407.55 g/mol
LogP5.36
Rot. Bonds10

About (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol

(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol (PubChem CID 135569228) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol.

Molecular Properties

Compound Name(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol
PubChem CID135569228
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(CCC)/C(=C/CO)C(O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1
InChIInChI=1S/C26H33NO3/c1-5-8-18(2)23(12-14-28)25(29)11-10-22(24-9-6-7-13-27-24)17-21-15-19(3)26(30)20(4)16-21/h6-7,9,12-13,15-17,25,28-30H,2,5,8,10-11,14H2,1,3-4H3/b22-17-,23-12-
InChIKeyXCZDXEPJOYWXLC-YOAUXSLDSA-N
XLogP5.36
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The IUPAC name of (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol (CID 135569228) is (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol.
What is the SMILES notation for (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The canonical SMILES for (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol is C=C(CCC)/C(=C/CO)C(O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1.
What is the InChIKey of (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The InChIKey is XCZDXEPJOYWXLC-YOAUXSLDSA-N. The full InChI is InChI=1S/C26H33NO3/c1-5-8-18(2)23(12-14-28)25(29)11-10-22(24-9-6-7-13-27-24)17-21-15-19(3)26(30)20(4)16-21/h6-7,9,12-13,15-17,25,28-30H,2,5,8,10-11,14H2,1,3-4H3/b22-17-,23-12-.
What are the key properties of (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol has a molecular weight of 407.55 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-pent-1-en-2-yl-7-pyridin-2-ylocta-2,7-diene-1,4-diol is sourced from PubChem (CID 135569228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).