3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol

C29H34O3 — CID 142643192

IUPAC3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccc3OCC(O)CO)ccc21
InChIInChI=1S/C29H34O3/c1-28(2)14-15-29(3,4)26-17-22(10-12-25(26)28)24-16-21(20-8-6-5-7-9-20)11-13-27(24)32-19-23(31)18-30/h5-13,16-17,23,30-31H,14-15,18-19H2,1-4H3
InChIKeyWDLHRODNIPBWGD-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.10
Rot. Bonds6

About 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol

3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol (PubChem CID 142643192) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol
PubChem CID142643192
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccc3OCC(O)CO)ccc21
InChIInChI=1S/C29H34O3/c1-28(2)14-15-29(3,4)26-17-22(10-12-25(26)28)24-16-21(20-8-6-5-7-9-20)11-13-27(24)32-19-23(31)18-30/h5-13,16-17,23,30-31H,14-15,18-19H2,1-4H3
InChIKeyWDLHRODNIPBWGD-UHFFFAOYSA-N
XLogP6.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol (CID 142643192) is 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccc3OCC(O)CO)ccc21.
What is the InChIKey of 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol?
The InChIKey is WDLHRODNIPBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-28(2)14-15-29(3,4)26-17-22(10-12-25(26)28)24-16-21(20-8-6-5-7-9-20)11-13-27(24)32-19-23(31)18-30/h5-13,16-17,23,30-31H,14-15,18-19H2,1-4H3.
What are the key properties of 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol?
3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol has a molecular weight of 430.59 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenoxy]propane-1,2-diol is sourced from PubChem (CID 142643192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).