dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate

C17H16O5 — CID 135017986

IUPACdimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C17H16O5/c1-20-13-7-4-11(5-8-13)12-6-9-14(16(18)21-2)15(10-12)17(19)22-3/h4-10H,1-3H3
InChIKeyZFSCNIHDZRDPQF-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.94
Rot. Bonds4

About dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate

dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate (PubChem CID 135017986) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
PubChem CID135017986
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namedimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1C(=O)OC
InChIInChI=1S/C17H16O5/c1-20-13-7-4-11(5-8-13)12-6-9-14(16(18)21-2)15(10-12)17(19)22-3/h4-10H,1-3H3
InChIKeyZFSCNIHDZRDPQF-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 4-[2-acetyl-4-(4-methoxyphenyl)phenyl]benzoate
CID 146165919
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 5-(4-methoxyphenyl)-1H-indazole-7-carboxylate
CID 171662055
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
dimethyl 4-[[2-(4-methoxyphenyl)acetyl]amino]benzene-1,2-dicarboxylate
CID 102407595
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
2-chloro-4-(4-methoxyphenyl)benzamide
CID 23360610

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate (CID 135017986) is dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate is COC(=O)c1ccc(-c2ccc(OC)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate?
The InChIKey is ZFSCNIHDZRDPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-13-7-4-11(5-8-13)12-6-9-14(16(18)21-2)15(10-12)17(19)22-3/h4-10H,1-3H3.
What are the key properties of dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate?
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 135017986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).