2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid

C39H30O3 — CID 70229281

IUPAC2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1cccc(-c2cccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C39H30O3/c40-38(41)28-42-37-25-11-10-24-36(37)31-16-12-14-29(26-31)30-15-13-23-35(27-30)39(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34/h1-27H,28H2,(H,40,41)
InChIKeyHGAYCLSTZCCWSD-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.87
Rot. Bonds9

About 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid

2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid (PubChem CID 70229281) has the molecular formula C39H30O3 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid
PubChem CID70229281
Molecular FormulaC39H30O3
Molecular Weight546.67 g/mol
Exact Mass546.22
IUPAC Name2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1cccc(-c2cccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1
InChIInChI=1S/C39H30O3/c40-38(41)28-42-37-25-11-10-24-36(37)31-16-12-14-29(26-31)30-15-13-23-35(27-30)39(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34/h1-27H,28H2,(H,40,41)
InChIKeyHGAYCLSTZCCWSD-UHFFFAOYSA-N
XLogP8.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
2-[2-[[[2-(2-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1244956
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
2-(2-phenylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 8871382
1-(2-methylphenyl)-3,5-bis(3-tritylphenyl)benzene
CID 171724234
2-(2-phenylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 50929981
2-(2-bromo-4-tert-butylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 17350300
3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
CID 141468799
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094
2-[3-(2-methylphenyl)phenoxy]acetic acid
CID 39346407
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid (CID 70229281) is 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid is O=C(O)COc1ccccc1-c1cccc(-c2cccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)c1.
What is the InChIKey of 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid?
The InChIKey is HGAYCLSTZCCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30O3/c40-38(41)28-42-37-25-11-10-24-36(37)31-16-12-14-29(26-31)30-15-13-23-35(27-30)39(32-17-4-1-5-18-32,33-19-6-2-7-20-33)34-21-8-3-9-22-34/h1-27H,28H2,(H,40,41).
What are the key properties of 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid?
2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid has a molecular weight of 546.67 g/mol, XLogP of 8.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 70229281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).