methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate

C26H28O4 — CID 144741916

IUPACmethyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
SMILESCOC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O2.C3H6O2/c1-17-9-11-19(12-10-17)23(2,3)20-13-15-21(16-14-20)25-22(24)18-7-5-4-6-8-18;1-3(4)5-2/h4-16H,1-3H3;1-2H3
InChIKeyVKMXGAUVPYYUTQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.72
Rot. Bonds4

About methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate

methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate (PubChem CID 144741916) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Namemethyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
PubChem CID144741916
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Namemethyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
SMILESCOC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H22O2.C3H6O2/c1-17-9-11-19(12-10-17)23(2,3)20-13-15-21(16-14-20)25-22(24)18-7-5-4-6-8-18;1-3(4)5-2/h4-16H,1-3H3;1-2H3
InChIKeyVKMXGAUVPYYUTQ-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847

Frequently Asked Questions

What is the IUPAC name of methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate?
The IUPAC name of methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate (CID 144741916) is methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate.
What is the SMILES notation for methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate?
The canonical SMILES for methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate is COC(C)=O.Cc1ccc(C(C)(C)c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate?
The InChIKey is VKMXGAUVPYYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2.C3H6O2/c1-17-9-11-19(12-10-17)23(2,3)20-13-15-21(16-14-20)25-22(24)18-7-5-4-6-8-18;1-3(4)5-2/h4-16H,1-3H3;1-2H3.
What are the key properties of methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate?
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate has a molecular weight of 404.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate is sourced from PubChem (CID 144741916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).