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

C22H18O6 — CID 91738938

IUPACbis(3-methoxyphenyl) benzene-1,4-dicarboxylate
SMILESCOc1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC)c3)cc2)c1
InChIInChI=1S/C22H18O6/c1-25-17-5-3-7-19(13-17)27-21(23)15-9-11-16(12-10-15)22(24)28-20-8-4-6-18(14-20)26-2/h3-14H,1-2H3
InChIKeyKODPEPBVDZOCQM-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.14
Rot. Bonds6

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

bis(3-methoxyphenyl) benzene-1,4-dicarboxylate (PubChem CID 91738938) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is bis(3-methoxyphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-methoxyphenyl) benzene-1,4-dicarboxylate
PubChem CID91738938
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Namebis(3-methoxyphenyl) benzene-1,4-dicarboxylate
SMILESCOc1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC)c3)cc2)c1
InChIInChI=1S/C22H18O6/c1-25-17-5-3-7-19(13-17)27-21(23)15-9-11-16(12-10-15)22(24)28-20-8-4-6-18(14-20)26-2/h3-14H,1-2H3
InChIKeyKODPEPBVDZOCQM-UHFFFAOYSA-N
XLogP4.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 54396974
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
naphthalen-2-yl 4-methoxybenzoate
CID 532400
ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxyphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(3-methoxyphenyl) benzene-1,4-dicarboxylate (CID 91738938) is bis(3-methoxyphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(3-methoxyphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(3-methoxyphenyl) benzene-1,4-dicarboxylate is COc1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(OC)c3)cc2)c1.
What is the InChIKey of bis(3-methoxyphenyl) benzene-1,4-dicarboxylate?
The InChIKey is KODPEPBVDZOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-25-17-5-3-7-19(13-17)27-21(23)15-9-11-16(12-10-15)22(24)28-20-8-4-6-18(14-20)26-2/h3-14H,1-2H3.
What are the key properties of bis(3-methoxyphenyl) benzene-1,4-dicarboxylate?
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate has a molecular weight of 378.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxyphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).