methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate

C23H22O3 — CID 144638944

IUPACmethyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc([C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C23H22O3/c1-17(19-7-4-3-5-8-19)21-9-6-10-22(15-21)26-16-18-11-13-20(14-12-18)23(24)25-2/h3-15,17H,16H2,1-2H3/t17-/m0/s1
InChIKeyLJMAPWPFTHKMBR-KRWDZBQOSA-N
MW346.43 g/mol
LogP5.20
Rot. Bonds6

About methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate

methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate (PubChem CID 144638944) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
PubChem CID144638944
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namemethyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2cccc([C@@H](C)c3ccccc3)c2)cc1
InChIInChI=1S/C23H22O3/c1-17(19-7-4-3-5-8-19)21-9-6-10-22(15-21)26-16-18-11-13-20(14-12-18)23(24)25-2/h3-15,17H,16H2,1-2H3/t17-/m0/s1
InChIKeyLJMAPWPFTHKMBR-KRWDZBQOSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
propan-2-yl 4-(phenoxymethyl)benzoate
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CID 11681743
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
4-(phenoxymethyl)-N-(1-phenylethyl)benzamide
CID 112759831
methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3955711
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
CID 91040171
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate (CID 144638944) is methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2cccc([C@@H](C)c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate?
The InChIKey is LJMAPWPFTHKMBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22O3/c1-17(19-7-4-3-5-8-19)21-9-6-10-22(15-21)26-16-18-11-13-20(14-12-18)23(24)25-2/h3-15,17H,16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate?
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 144638944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).