4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid

C29H31FO4 — CID 68655445

IUPAC4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid
SMILESCC(C)(C)OC(=O)C(CF)CC(C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FO4/c1-28(2,3)34-27(33)21(20-30)19-25(26(31)32)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3,(H,31,32)
InChIKeyIICGZGBSFAANKE-UHFFFAOYSA-N
MW462.56 g/mol
LogP6.04
Rot. Bonds9

About 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid

4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid (PubChem CID 68655445) has the molecular formula C29H31FO4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid.

Molecular Properties

Compound Name4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid
PubChem CID68655445
Molecular FormulaC29H31FO4
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid
SMILESCC(C)(C)OC(=O)C(CF)CC(C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31FO4/c1-28(2,3)34-27(33)21(20-30)19-25(26(31)32)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3,(H,31,32)
InChIKeyIICGZGBSFAANKE-UHFFFAOYSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid?
The IUPAC name of 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid (CID 68655445) is 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid.
What is the SMILES notation for 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid?
The canonical SMILES for 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid is CC(C)(C)OC(=O)C(CF)CC(C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid?
The InChIKey is IICGZGBSFAANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO4/c1-28(2,3)34-27(33)21(20-30)19-25(26(31)32)29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3,(H,31,32).
What are the key properties of 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid?
4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid has a molecular weight of 462.56 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-tritylpentanoic acid is sourced from PubChem (CID 68655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).