methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate

C27H28O6 — CID 67823839

IUPACmethyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCOc1cccc(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C27H28O6/c1-4-19-16-24(18(2)28)25(29)17-26(19)33-14-8-13-32-21-10-7-9-20(15-21)22-11-5-6-12-23(22)27(30)31-3/h5-7,9-12,15-17,29H,4,8,13-14H2,1-3H3
InChIKeyUMCPXKQBDLUCCS-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.46
Rot. Bonds10

About methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate

methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate (PubChem CID 67823839) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate
PubChem CID67823839
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCOc1cccc(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C27H28O6/c1-4-19-16-24(18(2)28)25(29)17-26(19)33-14-8-13-32-21-10-7-9-20(15-21)22-11-5-6-12-23(22)27(30)31-3/h5-7,9-12,15-17,29H,4,8,13-14H2,1-3H3
InChIKeyUMCPXKQBDLUCCS-UHFFFAOYSA-N
XLogP5.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[3-(3-phenylphenoxy)propoxy]benzoate
CID 57078179
ethyl 3-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenoxy]benzoate
CID 54168439
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
methyl 2-[3-[5-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]pentoxy]-2-propylphenoxy]benzoate
CID 10579225
disodium bis(2-[[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]-2-propylphenoxy]methyl]benzoate)
CID 161423633
methyl 2-[[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenyl]methyl]benzoate
CID 10721539
2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
CID 19004456
2-[3-(2-methoxycarbonylphenyl)phenyl]acetic acid
CID 70011966
methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-[3-[3-[2-ethyl-5-hydroxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
CID 159291327
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate?
The IUPAC name of methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate (CID 67823839) is methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate.
What is the SMILES notation for methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate?
The canonical SMILES for methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate is CCc1cc(C(C)=O)c(O)cc1OCCCOc1cccc(-c2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate?
The InChIKey is UMCPXKQBDLUCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-4-19-16-24(18(2)28)25(29)17-26(19)33-14-8-13-32-21-10-7-9-20(15-21)22-11-5-6-12-23(22)27(30)31-3/h5-7,9-12,15-17,29H,4,8,13-14H2,1-3H3.
What are the key properties of methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate?
methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-acetyl-2-ethyl-5-hydroxyphenoxy)propoxy]phenyl]benzoate is sourced from PubChem (CID 67823839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).