3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol

C33H34O4 — CID 57260014

IUPAC3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol
SMILESCc1cc(C2(c3ccc(OCCCO)c(C)c3)c3ccccc3-c3ccccc32)ccc1OCCCO
InChIInChI=1S/C33H34O4/c1-23-21-25(13-15-31(23)36-19-7-17-34)33(26-14-16-32(24(2)22-26)37-20-8-18-35)29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,21-22,34-35H,7-8,17-20H2,1-2H3
InChIKeyQKETXFBDWKDIQB-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.19
Rot. Bonds10

About 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol

3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol (PubChem CID 57260014) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol
PubChem CID57260014
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Name3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol
SMILESCc1cc(C2(c3ccc(OCCCO)c(C)c3)c3ccccc3-c3ccccc32)ccc1OCCCO
InChIInChI=1S/C33H34O4/c1-23-21-25(13-15-31(23)36-19-7-17-34)33(26-14-16-32(24(2)22-26)37-20-8-18-35)29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,21-22,34-35H,7-8,17-20H2,1-2H3
InChIKeyQKETXFBDWKDIQB-UHFFFAOYSA-N
XLogP6.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol (CID 57260014) is 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol is Cc1cc(C2(c3ccc(OCCCO)c(C)c3)c3ccccc3-c3ccccc32)ccc1OCCCO.
What is the InChIKey of 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol?
The InChIKey is QKETXFBDWKDIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O4/c1-23-21-25(13-15-31(23)36-19-7-17-34)33(26-14-16-32(24(2)22-26)37-20-8-18-35)29-11-5-3-9-27(29)28-10-4-6-12-30(28)33/h3-6,9-16,21-22,34-35H,7-8,17-20H2,1-2H3.
What are the key properties of 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol?
3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol has a molecular weight of 494.63 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol is sourced from PubChem (CID 57260014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).