methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate

C28H30O6 — CID 142194126

IUPACmethyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
SMILESCCc1cc(CC(O)C(=O)OC)ccc1OCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H30O6/c1-3-21-18-20(19-25(29)28(31)32-2)10-15-26(21)34-17-7-16-33-24-13-11-23(12-14-24)27(30)22-8-5-4-6-9-22/h4-6,8-15,18,25,29H,3,7,16-17,19H2,1-2H3
InChIKeySTJXRMBJDAATLN-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.40
Rot. Bonds12

About methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate

methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate (PubChem CID 142194126) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
PubChem CID142194126
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Namemethyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate
SMILESCCc1cc(CC(O)C(=O)OC)ccc1OCCCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H30O6/c1-3-21-18-20(19-25(29)28(31)32-2)10-15-26(21)34-17-7-16-33-24-13-11-23(12-14-24)27(30)22-8-5-4-6-9-22/h4-6,8-15,18,25,29H,3,7,16-17,19H2,1-2H3
InChIKeySTJXRMBJDAATLN-UHFFFAOYSA-N
XLogP4.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-3-[3-methoxy-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoate
CID 142194138
(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate
CID 58822800
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
[3-[4-[3-(4-benzoylphenoxy)propoxy]phenyl]-2-ethoxypropanoyl]oxidanium
CID 163612866
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443619
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
CID 141111710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate (CID 142194126) is methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate is CCc1cc(CC(O)C(=O)OC)ccc1OCCCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate?
The InChIKey is STJXRMBJDAATLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-3-21-18-20(19-25(29)28(31)32-2)10-15-26(21)34-17-7-16-33-24-13-11-23(12-14-24)27(30)22-8-5-4-6-9-22/h4-6,8-15,18,25,29H,3,7,16-17,19H2,1-2H3.
What are the key properties of methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate?
methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate has a molecular weight of 462.54 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-benzoylphenoxy)propoxy]-3-ethylphenyl]-2-hydroxypropanoate is sourced from PubChem (CID 142194126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).