bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate

C24H22O4 — CID 3126003

IUPACbis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)cc1C
InChIInChI=1S/C24H22O4/c1-15-8-10-21(12-17(15)3)27-23(25)19-6-5-7-20(14-19)24(26)28-22-11-9-16(2)18(4)13-22/h5-14H,1-4H3
InChIKeyDKURDVKTTOEVAP-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.36
Rot. Bonds4

About bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate

bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate (PubChem CID 3126003) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
PubChem CID3126003
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Namebis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
SMILESCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)cc1C
InChIInChI=1S/C24H22O4/c1-15-8-10-21(12-17(15)3)27-23(25)19-6-5-7-20(14-19)24(26)28-22-11-9-16(2)18(4)13-22/h5-14H,1-4H3
InChIKeyDKURDVKTTOEVAP-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.36
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

3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate (CID 3126003) is bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate is Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)c(C)c3)c2)cc1C.
What is the InChIKey of bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate?
The InChIKey is DKURDVKTTOEVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-15-8-10-21(12-17(15)3)27-23(25)19-6-5-7-20(14-19)24(26)28-22-11-9-16(2)18(4)13-22/h5-14H,1-4H3.
What are the key properties of bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate?
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate has a molecular weight of 374.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 3126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).