dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate

C23H20O4 — CID 15533553

IUPACdimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2cccc(-c3ccc(C)cc3)c2)c1
InChIInChI=1S/C23H20O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)19-12-20(22(24)26-2)14-21(13-19)23(25)27-3/h4-14H,1-3H3
InChIKeyZGYUVYQLIGNOIC-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.90
Rot. Bonds4

About dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate (PubChem CID 15533553) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
PubChem CID15533553
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Namedimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2cccc(-c3ccc(C)cc3)c2)c1
InChIInChI=1S/C23H20O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)19-12-20(22(24)26-2)14-21(13-19)23(25)27-3/h4-14H,1-3H3
InChIKeyZGYUVYQLIGNOIC-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
CID 139798609
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
CID 159558349
CID 159558349
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate (CID 15533553) is dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2cccc(-c3ccc(C)cc3)c2)c1.
What is the InChIKey of dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate?
The InChIKey is ZGYUVYQLIGNOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)19-12-20(22(24)26-2)14-21(13-19)23(25)27-3/h4-14H,1-3H3.
What are the key properties of dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 15533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).