4-phenyl-2-tritylbutanoic acid

C29H26O2 — CID 174300549

IUPAC4-phenyl-2-tritylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O2/c30-28(31)27(22-21-23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,30,31)
InChIKeyVRRZCRUXOZIVDU-UHFFFAOYSA-N
MW406.53 g/mol
LogP6.35
Rot. Bonds8

About 4-phenyl-2-tritylbutanoic acid

4-phenyl-2-tritylbutanoic acid (PubChem CID 174300549) has the molecular formula C29H26O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-phenyl-2-tritylbutanoic acid.

Molecular Properties

Compound Name4-phenyl-2-tritylbutanoic acid
PubChem CID174300549
Molecular FormulaC29H26O2
Molecular Weight406.53 g/mol
Exact Mass406.19
IUPAC Name4-phenyl-2-tritylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O2/c30-28(31)27(22-21-23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,30,31)
InChIKeyVRRZCRUXOZIVDU-UHFFFAOYSA-N
XLogP6.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-phenylbutanoic acid
CID 66896591
(2S,3S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 11218609
(2S)-2-amino-3-(2-phenylethyl)butanedioic acid
CID 58900334
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
(2R)-2-tert-butyl-3-(2-phenylethyl)butanedioic acid
CID 70166534
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-benzyl-3-methyl-3,5-diphenylpentanoic acid
CID 141045464
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
(4R)-5,5-dimethyl-4-(2-phenylethyl)hexan-3-one
CID 67129592
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-tritylbutanoic acid?
The IUPAC name of 4-phenyl-2-tritylbutanoic acid (CID 174300549) is 4-phenyl-2-tritylbutanoic acid.
What is the SMILES notation for 4-phenyl-2-tritylbutanoic acid?
The canonical SMILES for 4-phenyl-2-tritylbutanoic acid is O=C(O)C(CCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenyl-2-tritylbutanoic acid?
The InChIKey is VRRZCRUXOZIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O2/c30-28(31)27(22-21-23-13-5-1-6-14-23)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2,(H,30,31).
What are the key properties of 4-phenyl-2-tritylbutanoic acid?
4-phenyl-2-tritylbutanoic acid has a molecular weight of 406.53 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-tritylbutanoic acid is sourced from PubChem (CID 174300549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).