2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol

C27H22O3 — CID 22897703

IUPAC2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol
SMILESOCC1OC(c2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)CC1O
InChIInChI=1S/C27H22O3/c28-19-27-25(29)18-26(30-27)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-11,14-17,25-29H,18-19H2
InChIKeyMRQBCPBQRXXPBI-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.67
Rot. Bonds2

About 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol

2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol (PubChem CID 22897703) has the molecular formula C27H22O3 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol
PubChem CID22897703
Molecular FormulaC27H22O3
Molecular Weight394.47 g/mol
Exact Mass394.16
IUPAC Name2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol
SMILESOCC1OC(c2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)CC1O
InChIInChI=1S/C27H22O3/c28-19-27-25(29)18-26(30-27)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-11,14-17,25-29H,18-19H2
InChIKeyMRQBCPBQRXXPBI-UHFFFAOYSA-N
XLogP3.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol (CID 22897703) is 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol is OCC1OC(c2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)CC1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol?
The InChIKey is MRQBCPBQRXXPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3/c28-19-27-25(29)18-26(30-27)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-11,14-17,25-29H,18-19H2.
What are the key properties of 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol?
2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol has a molecular weight of 394.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]oxolan-3-ol is sourced from PubChem (CID 22897703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).