bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate

C25H24O4 — CID 34063964

IUPACbis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
SMILESCc1ccc(OC(=O)c2c(C)cc(C)c(C(=O)Oc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H24O4/c1-15-6-10-20(11-7-15)28-24(26)22-17(3)14-18(4)23(19(22)5)25(27)29-21-12-8-16(2)9-13-21/h6-14H,1-5H3
InChIKeyCWMRSGMRDMFECS-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.67
Rot. Bonds4

About bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate

bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate (PubChem CID 34063964) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
PubChem CID34063964
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Namebis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
SMILESCc1ccc(OC(=O)c2c(C)cc(C)c(C(=O)Oc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H24O4/c1-15-6-10-20(11-7-15)28-24(26)22-17(3)14-18(4)23(19(22)5)25(27)29-21-12-8-16(2)9-13-21/h6-14H,1-5H3
InChIKeyCWMRSGMRDMFECS-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.67
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

tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(2,3,4,5-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
CID 59629933
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
CID 118592858
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) 3,4-difluoro-5-methylbenzoate
CID 89257657
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate (CID 34063964) is bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate is Cc1ccc(OC(=O)c2c(C)cc(C)c(C(=O)Oc3ccc(C)cc3)c2C)cc1.
What is the InChIKey of bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate?
The InChIKey is CWMRSGMRDMFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-15-6-10-20(11-7-15)28-24(26)22-17(3)14-18(4)23(19(22)5)25(27)29-21-12-8-16(2)9-13-21/h6-14H,1-5H3.
What are the key properties of bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate?
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate has a molecular weight of 388.46 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 34063964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).