bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate

C36H32O12 — CID 169430001

IUPACbis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C)c(C)c2)cc1C(=O)OC.COC(=O)c1ccc(-c2ccccc2)cc1C(=O)OC.O=C=O.O=C=O
InChIInChI=1S/C18H18O4.C16H14O4.2CO2/c1-11-5-6-13(9-12(11)2)14-7-8-15(17(19)21-3)16(10-14)18(20)22-4;1-19-15(17)13-9-8-12(10-14(13)16(18)20-2)11-6-4-3-5-7-11;2*2-1-3/h5-10H,1-4H3;3-10H,1-2H3;;
InChIKeySTURMNGYGKEDOT-UHFFFAOYSA-N
MW656.64 g/mol
LogP5.30
Rot. Bonds6

About bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate

bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate (PubChem CID 169430001) has the molecular formula C36H32O12 and a molecular weight of 656.64 g/mol. Its IUPAC name is bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
PubChem CID169430001
Molecular FormulaC36H32O12
Molecular Weight656.64 g/mol
Exact Mass656.19
IUPAC Namebis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C)c(C)c2)cc1C(=O)OC.COC(=O)c1ccc(-c2ccccc2)cc1C(=O)OC.O=C=O.O=C=O
InChIInChI=1S/C18H18O4.C16H14O4.2CO2/c1-11-5-6-13(9-12(11)2)14-7-8-15(17(19)21-3)16(10-14)18(20)22-4;1-19-15(17)13-9-8-12(10-14(13)16(18)20-2)11-6-4-3-5-7-11;2*2-1-3/h5-10H,1-4H3;3-10H,1-2H3;;
InChIKeySTURMNGYGKEDOT-UHFFFAOYSA-N
XLogP5.30
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
CID 102219452
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
1-[2-methyl-4-(4-phenylphenyl)phenyl]ethanone
CID 20716213
methyl 4-(3,4-dimethylphenyl)-2-phenyl-1H-imidazole-5-carboxylate
CID 156703614
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 5-[4-(hydroxymethyl)phenyl]-2-methylbenzoate
CID 172648616

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate (CID 169430001) is bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate is COC(=O)c1ccc(-c2ccc(C)c(C)c2)cc1C(=O)OC.COC(=O)c1ccc(-c2ccccc2)cc1C(=O)OC.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate?
The InChIKey is STURMNGYGKEDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C16H14O4.2CO2/c1-11-5-6-13(9-12(11)2)14-7-8-15(17(19)21-3)16(10-14)18(20)22-4;1-19-15(17)13-9-8-12(10-14(13)16(18)20-2)11-6-4-3-5-7-11;2*2-1-3/h5-10H,1-4H3;3-10H,1-2H3;;.
What are the key properties of bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate?
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate has a molecular weight of 656.64 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 169430001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).