1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol

C32H26O4 — CID 169006869

IUPAC1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)cc1)c1ccc(-c2ccc(C(O)(C#C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H26O4/c1-5-31(33,27-15-19-29(35-3)20-16-27)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32(34,6-2)28-17-21-30(36-4)22-18-28/h1-2,7-22,33-34H,3-4H3
InChIKeyGRGOPUMPZHJCCH-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol

1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol (PubChem CID 169006869) has the molecular formula C32H26O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol
PubChem CID169006869
Molecular FormulaC32H26O4
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol
SMILESC#CC(O)(c1ccc(OC)cc1)c1ccc(-c2ccc(C(O)(C#C)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C32H26O4/c1-5-31(33,27-15-19-29(35-3)20-16-27)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32(34,6-2)28-17-21-30(36-4)22-18-28/h1-2,7-22,33-34H,3-4H3
InChIKeyGRGOPUMPZHJCCH-UHFFFAOYSA-N
XLogP5.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol (CID 169006869) is 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol is C#CC(O)(c1ccc(OC)cc1)c1ccc(-c2ccc(C(O)(C#C)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol?
The InChIKey is GRGOPUMPZHJCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O4/c1-5-31(33,27-15-19-29(35-3)20-16-27)25-11-7-23(8-12-25)24-9-13-26(14-10-24)32(34,6-2)28-17-21-30(36-4)22-18-28/h1-2,7-22,33-34H,3-4H3.
What are the key properties of 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol?
1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol has a molecular weight of 474.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169006869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).