[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate

C25H34O4 — CID 175040335

IUPAC[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H34O4/c1-4-5-6-7-11-14-24(26)28-20-25(2,22-15-17-23(27-3)18-16-22)29-19-21-12-9-8-10-13-21/h8-10,12-13,15-18H,4-7,11,14,19-20H2,1-3H3
InChIKeyJUIREEMJPFEAOV-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.03
Rot. Bonds13

About [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate

[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate (PubChem CID 175040335) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate
PubChem CID175040335
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate
SMILESCCCCCCCC(=O)OCC(C)(OCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C25H34O4/c1-4-5-6-7-11-14-24(26)28-20-25(2,22-15-17-23(27-3)18-16-22)29-19-21-12-9-8-10-13-21/h8-10,12-13,15-18H,4-7,11,14,19-20H2,1-3H3
InChIKeyJUIREEMJPFEAOV-UHFFFAOYSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl heptadecanoate
CID 522569
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
benzyl 12-methoxyoctadecanoate
CID 174381311
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(2-butyl-2-methyloctyl) 5-phenylpentanoate
CID 138503909
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate (CID 175040335) is [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate is CCCCCCCC(=O)OCC(C)(OCc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate?
The InChIKey is JUIREEMJPFEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-4-5-6-7-11-14-24(26)28-20-25(2,22-15-17-23(27-3)18-16-22)29-19-21-12-9-8-10-13-21/h8-10,12-13,15-18H,4-7,11,14,19-20H2,1-3H3.
What are the key properties of [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate?
[2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate has a molecular weight of 398.54 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-phenylmethoxypropyl] octanoate is sourced from PubChem (CID 175040335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).