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

C30H33NO4 — CID 135555728

IUPAC(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(COc1ccccc1)/C(=C/CO)C(O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1
InChIInChI=1S/C30H33NO4/c1-21-17-24(18-22(2)30(21)34)19-25(28-11-7-8-15-31-28)12-13-29(33)27(14-16-32)23(3)20-35-26-9-5-4-6-10-26/h4-11,14-15,17-19,29,32-34H,3,12-13,16,20H2,1-2H3/b25-19-,27-14-
InChIKeyVOSRPWMKMVGUMB-NLYPJHMNSA-N
MW471.60 g/mol
LogP5.64
Rot. Bonds11

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

(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (PubChem CID 135555728) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-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-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
PubChem CID135555728
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol
SMILESC=C(COc1ccccc1)/C(=C/CO)C(O)CC/C(=C/c1cc(C)c(O)c(C)c1)c1ccccn1
InChIInChI=1S/C30H33NO4/c1-21-17-24(18-22(2)30(21)34)19-25(28-11-7-8-15-31-28)12-13-29(33)27(14-16-32)23(3)20-35-26-9-5-4-6-10-26/h4-11,14-15,17-19,29,32-34H,3,12-13,16,20H2,1-2H3/b25-19-,27-14-
InChIKeyVOSRPWMKMVGUMB-NLYPJHMNSA-N
XLogP5.64
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-phenoxyprop-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-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol (CID 135555728) is (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-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-(3-phenoxyprop-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-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is C=C(COc1ccccc1)/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-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
The InChIKey is VOSRPWMKMVGUMB-NLYPJHMNSA-N. The full InChI is InChI=1S/C30H33NO4/c1-21-17-24(18-22(2)30(21)34)19-25(28-11-7-8-15-31-28)12-13-29(33)27(14-16-32)23(3)20-35-26-9-5-4-6-10-26/h4-11,14-15,17-19,29,32-34H,3,12-13,16,20H2,1-2H3/b25-19-,27-14-.
What are the key properties of (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol?
(2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol has a molecular weight of 471.60 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-8-(4-hydroxy-3,5-dimethylphenyl)-3-(3-phenoxyprop-1-en-2-yl)-7-pyridin-2-ylocta-2,7-diene-1,4-diol is sourced from PubChem (CID 135555728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).