(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol

C19H20BrNO3 — CID 135754904

IUPAC(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESOC/C=C\[C@H](O)CC/C(=C/c1cc(Br)ccc1O)c1ccccn1
InChIInChI=1S/C19H20BrNO3/c20-16-7-9-19(24)15(13-16)12-14(18-5-1-2-10-21-18)6-8-17(23)4-3-11-22/h1-5,7,9-10,12-13,17,22-24H,6,8,11H2/b4-3-,14-12-/t17-/m0/s1
InChIKeyNQGATXAXWGDLJD-LXAYABTISA-N
MW390.28 g/mol
LogP3.78
Rot. Bonds7

About (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol

(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (PubChem CID 135754904) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol.

Molecular Properties

Compound Name(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
PubChem CID135754904
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESOC/C=C\[C@H](O)CC/C(=C/c1cc(Br)ccc1O)c1ccccn1
InChIInChI=1S/C19H20BrNO3/c20-16-7-9-19(24)15(13-16)12-14(18-5-1-2-10-21-18)6-8-17(23)4-3-11-22/h1-5,7,9-10,12-13,17,22-24H,6,8,11H2/b4-3-,14-12-/t17-/m0/s1
InChIKeyNQGATXAXWGDLJD-LXAYABTISA-N
XLogP3.78
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The IUPAC name of (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (CID 135754904) is (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol.
What is the SMILES notation for (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The canonical SMILES for (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is OC/C=C\[C@H](O)CC/C(=C/c1cc(Br)ccc1O)c1ccccn1.
What is the InChIKey of (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The InChIKey is NQGATXAXWGDLJD-LXAYABTISA-N. The full InChI is InChI=1S/C19H20BrNO3/c20-16-7-9-19(24)15(13-16)12-14(18-5-1-2-10-21-18)6-8-17(23)4-3-11-22/h1-5,7,9-10,12-13,17,22-24H,6,8,11H2/b4-3-,14-12-/t17-/m0/s1.
What are the key properties of (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
(2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol has a molecular weight of 390.28 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R,7Z)-8-(5-bromo-2-hydroxyphenyl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is sourced from PubChem (CID 135754904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).