(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol

C28H31NO3 — CID 135775466

IUPAC(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(/C(=C/CO)C(O)CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1)C(C)C
InChIInChI=1S/C28H31NO3/c1-19(2)20(3)23(15-17-30)27(31)14-12-22(26-10-6-7-16-29-26)18-21-11-13-28(32)25-9-5-4-8-24(21)25/h4-11,13,15-16,18-19,27,30-32H,3,12,14,17H2,1-2H3/b22-18-,23-15-
InChIKeyZHJVONGBGQXGGS-JOWBAYLKSA-N
MW429.56 g/mol
LogP5.75
Rot. Bonds9

About (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol

(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (PubChem CID 135775466) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol.

Molecular Properties

Compound Name(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
PubChem CID135775466
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(/C(=C/CO)C(O)CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1)C(C)C
InChIInChI=1S/C28H31NO3/c1-19(2)20(3)23(15-17-30)27(31)14-12-22(26-10-6-7-16-29-26)18-21-11-13-28(32)25-9-5-4-8-24(21)25/h4-11,13,15-16,18-19,27,30-32H,3,12,14,17H2,1-2H3/b22-18-,23-15-
InChIKeyZHJVONGBGQXGGS-JOWBAYLKSA-N
XLogP5.75
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.75
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-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The IUPAC name of (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (CID 135775466) is (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol.
What is the SMILES notation for (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The canonical SMILES for (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is C=C(/C(=C/CO)C(O)CC/C(=C/c1ccc(O)c2ccccc12)c1ccccn1)C(C)C.
What is the InChIKey of (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The InChIKey is ZHJVONGBGQXGGS-JOWBAYLKSA-N. The full InChI is InChI=1S/C28H31NO3/c1-19(2)20(3)23(15-17-30)27(31)14-12-22(26-10-6-7-16-29-26)18-21-11-13-28(32)25-9-5-4-8-24(21)25/h4-11,13,15-16,18-19,27,30-32H,3,12,14,17H2,1-2H3/b22-18-,23-15-.
What are the key properties of (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
(2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol has a molecular weight of 429.56 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-8-(4-hydroxynaphthalen-1-yl)-3-(3-methylbut-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is sourced from PubChem (CID 135775466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).