methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate

C16H16O3 — CID 162424494

IUPACmethyl 2-[3-(4-tritiophenoxy)phenyl]propanoate
SMILES[3H]c1ccc(Oc2cccc(C(C)C(=O)OC)c2)cc1
InChIInChI=1S/C16H16O3/c1-12(16(17)18-2)13-7-6-10-15(11-13)19-14-8-4-3-5-9-14/h3-12H,1-2H3/i3T
InChIKeyFUOQIQZCJJDBGD-WJULDGBESA-N
MW258.31 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate

methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate (PubChem CID 162424494) has the molecular formula C16H16O3 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tritiophenoxy)phenyl]propanoate
PubChem CID162424494
Molecular FormulaC16H16O3
Molecular Weight258.31 g/mol
Exact Mass258.12
IUPAC Namemethyl 2-[3-(4-tritiophenoxy)phenyl]propanoate
SMILES[3H]c1ccc(Oc2cccc(C(C)C(=O)OC)c2)cc1
InChIInChI=1S/C16H16O3/c1-12(16(17)18-2)13-7-6-10-15(11-13)19-14-8-4-3-5-9-14/h3-12H,1-2H3/i3T
InChIKeyFUOQIQZCJJDBGD-WJULDGBESA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethylamino 2-(3-phenoxyphenyl)propanoate
CID 174905214
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
methyl 2-[3-(3-methoxybenzoyl)phenyl]propanoate
CID 10590178
N-ethoxy-2-(3-phenoxyphenyl)propanamide
CID 46190731
N,N-dimethyl-2-(3-phenoxyphenyl)propanamide
CID 21328452
calcium;tris(2-(3-phenoxyphenyl)propanoate);dihydrate
CID 51371414
(2R)-2-(3-methoxyphenyl)propanamide
CID 130713337
3,3,3-trideuterio-2-(3-phenoxyphenyl)(313C)propanoic acid
CID 76974283
methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
methyl (2R)-2-[3-[(E)-but-2-en-2-yl]phenyl]propanoate
CID 125466881
methyl 2-(6-bromonaphthalen-2-yl)propanoate
CID 154165948
2-(3-phenoxyphenyl)butanoic acid
CID 69314878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate?
The IUPAC name of methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate (CID 162424494) is methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate is [3H]c1ccc(Oc2cccc(C(C)C(=O)OC)c2)cc1.
What is the InChIKey of methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate?
The InChIKey is FUOQIQZCJJDBGD-WJULDGBESA-N. The full InChI is InChI=1S/C16H16O3/c1-12(16(17)18-2)13-7-6-10-15(11-13)19-14-8-4-3-5-9-14/h3-12H,1-2H3/i3T.
What are the key properties of methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate?
methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate has a molecular weight of 258.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tritiophenoxy)phenyl]propanoate is sourced from PubChem (CID 162424494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).