[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate

C39H44O5 — CID 90874976

IUPAC[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate
SMILESCOc1cccc(CCC(CCCc2ccccc2)C(=O)OC(=O)C(CCCc2ccccc2)CCc2cccc(O)c2)c1
InChIInChI=1S/C39H44O5/c1-43-37-23-11-19-33(29-37)25-27-35(21-9-17-31-14-6-3-7-15-31)39(42)44-38(41)34(20-8-16-30-12-4-2-5-13-30)26-24-32-18-10-22-36(40)28-32/h2-7,10-15,18-19,22-23,28-29,34-35,40H,8-9,16-17,20-21,24-27H2,1H3
InChIKeyPLXMYYKEJXQXBJ-UHFFFAOYSA-N
MW592.78 g/mol
LogP8.31
Rot. Bonds17

About [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate

[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate (PubChem CID 90874976) has the molecular formula C39H44O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate.

Molecular Properties

Compound Name[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate
PubChem CID90874976
Molecular FormulaC39H44O5
Molecular Weight592.78 g/mol
Exact Mass592.32
IUPAC Name[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate
SMILESCOc1cccc(CCC(CCCc2ccccc2)C(=O)OC(=O)C(CCCc2ccccc2)CCc2cccc(O)c2)c1
InChIInChI=1S/C39H44O5/c1-43-37-23-11-19-33(29-37)25-27-35(21-9-17-31-14-6-3-7-15-31)39(42)44-38(41)34(20-8-16-30-12-4-2-5-13-30)26-24-32-18-10-22-36(40)28-32/h2-7,10-15,18-19,22-23,28-29,34-35,40H,8-9,16-17,20-21,24-27H2,1H3
InChIKeyPLXMYYKEJXQXBJ-UHFFFAOYSA-N
XLogP8.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoate
CID 67187832
(2R,3R)-2,3-dihydroxy-1-(3-methoxyphenyl)-6-phenylhexan-1-one
CID 11781998
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
1-(3-methoxyphenyl)-4-phenylbutan-2-ol
CID 55136240
2-[10-(3-methoxyphenyl)decyl]phenol
CID 134285067
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
(3-methoxyphenyl)methyl 3-phenyl-2-sulfanylpropanoate
CID 107018262
1-[2-(3-hydroxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60602886
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
CID 53241285

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate?
The IUPAC name of [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate (CID 90874976) is [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate.
What is the SMILES notation for [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate?
The canonical SMILES for [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate is COc1cccc(CCC(CCCc2ccccc2)C(=O)OC(=O)C(CCCc2ccccc2)CCc2cccc(O)c2)c1.
What is the InChIKey of [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate?
The InChIKey is PLXMYYKEJXQXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O5/c1-43-37-23-11-19-33(29-37)25-27-35(21-9-17-31-14-6-3-7-15-31)39(42)44-38(41)34(20-8-16-30-12-4-2-5-13-30)26-24-32-18-10-22-36(40)28-32/h2-7,10-15,18-19,22-23,28-29,34-35,40H,8-9,16-17,20-21,24-27H2,1H3.
What are the key properties of [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate?
[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate has a molecular weight of 592.78 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate is sourced from PubChem (CID 90874976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).