2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol

C35H36O2 — CID 20615536

IUPAC2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
SMILESCCC(CCCC(C)c1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1)c1ccc(O)cc1
InChIInChI=1S/C35H36O2/c1-3-25(26-15-18-31(36)19-16-26)12-8-9-24(2)27-17-20-35(37)30(21-27)23-34-32-13-6-4-10-28(32)22-29-11-5-7-14-33(29)34/h4-7,10-11,13-22,24-25,36-37H,3,8-9,12,23H2,1-2H3
InChIKeyHQUNJRQLWWLZOQ-UHFFFAOYSA-N
MW488.67 g/mol
LogP9.46
Rot. Bonds9

About 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol

2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol (PubChem CID 20615536) has the molecular formula C35H36O2 and a molecular weight of 488.67 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol.

Molecular Properties

Compound Name2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
PubChem CID20615536
Molecular FormulaC35H36O2
Molecular Weight488.67 g/mol
Exact Mass488.27
IUPAC Name2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
SMILESCCC(CCCC(C)c1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1)c1ccc(O)cc1
InChIInChI=1S/C35H36O2/c1-3-25(26-15-18-31(36)19-16-26)12-8-9-24(2)27-17-20-35(37)30(21-27)23-34-32-13-6-4-10-28(32)22-29-11-5-7-14-33(29)34/h4-7,10-11,13-22,24-25,36-37H,3,8-9,12,23H2,1-2H3
InChIKeyHQUNJRQLWWLZOQ-UHFFFAOYSA-N
XLogP9.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol?
The IUPAC name of 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol (CID 20615536) is 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol.
What is the SMILES notation for 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol?
The canonical SMILES for 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol is CCC(CCCC(C)c1ccc(O)c(Cc2c3ccccc3cc3ccccc23)c1)c1ccc(O)cc1.
What is the InChIKey of 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol?
The InChIKey is HQUNJRQLWWLZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O2/c1-3-25(26-15-18-31(36)19-16-26)12-8-9-24(2)27-17-20-35(37)30(21-27)23-34-32-13-6-4-10-28(32)22-29-11-5-7-14-33(29)34/h4-7,10-11,13-22,24-25,36-37H,3,8-9,12,23H2,1-2H3.
What are the key properties of 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol?
2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol has a molecular weight of 488.67 g/mol, XLogP of 9.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethyl)-4-[6-(4-hydroxyphenyl)octan-2-yl]phenol is sourced from PubChem (CID 20615536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).