dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate

C18H16O6 — CID 11404679

IUPACdimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)OC)c(C(=O)OC)c2)c1
InChIInChI=1S/C18H16O6/c1-22-16(19)13-6-4-5-11(9-13)12-7-8-14(17(20)23-2)15(10-12)18(21)24-3/h4-10H,1-3H3
InChIKeyNCKYLRSHSUGHGY-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.71
Rot. Bonds4

About dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate

dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate (PubChem CID 11404679) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
PubChem CID11404679
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namedimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C(=O)OC)c(C(=O)OC)c2)c1
InChIInChI=1S/C18H16O6/c1-22-16(19)13-6-4-5-11(9-13)12-7-8-14(17(20)23-2)15(10-12)18(21)24-3/h4-10H,1-3H3
InChIKeyNCKYLRSHSUGHGY-UHFFFAOYSA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-methoxycarbonylphenyl)benzoate
CID 86307307
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
CID 70265363
CID 70265363
CID 159558349
CID 159558349
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate (CID 11404679) is dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate is COC(=O)c1cccc(-c2ccc(C(=O)OC)c(C(=O)OC)c2)c1.
What is the InChIKey of dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate?
The InChIKey is NCKYLRSHSUGHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-16(19)13-6-4-5-11(9-13)12-7-8-14(17(20)23-2)15(10-12)18(21)24-3/h4-10H,1-3H3.
What are the key properties of dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate?
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 11404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).