1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate

C25H24O4 — CID 22898067

IUPAC1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C25H24O4/c1-17-8-10-20(11-9-17)25(2,3)21-12-14-22(15-13-21)29-24(27)19-7-5-6-18(16-19)23(26)28-4/h5-16H,1-4H3
InChIKeyBKQUUTSYAJZYAX-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.33
Rot. Bonds5

About 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate

1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (PubChem CID 22898067) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
PubChem CID22898067
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C25H24O4/c1-17-8-10-20(11-9-17)25(2,3)21-12-14-22(15-13-21)29-24(27)19-7-5-6-18(16-19)23(26)28-4/h5-16H,1-4H3
InChIKeyBKQUUTSYAJZYAX-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.33
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

methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
3-O-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl] 1-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591575
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate (CID 22898067) is 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is BKQUUTSYAJZYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-17-8-10-20(11-9-17)25(2,3)21-12-14-22(15-13-21)29-24(27)19-7-5-6-18(16-19)23(26)28-4/h5-16H,1-4H3.
What are the key properties of 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).