dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate

C18H16O6 — CID 118103022

IUPACdimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C18H16O6/c1-22-16(19)12-6-4-11(5-7-12)13-8-14(17(20)23-2)10-15(9-13)18(21)24-3/h4-10H,1-3H3
InChIKeyYEKWMEGAKDWUIL-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.71
Rot. Bonds4

About dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate (PubChem CID 118103022) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
PubChem CID118103022
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namedimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1
InChIInChI=1S/C18H16O6/c1-22-16(19)12-6-4-11(5-7-12)13-8-14(17(20)23-2)10-15(9-13)18(21)24-3/h4-10H,1-3H3
InChIKeyYEKWMEGAKDWUIL-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

methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 2-phenylazulene-6-carboxylate
CID 23257786
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
4-[4-(3-hydroxy-5-methoxycarbonylphenyl)phenyl]benzoic acid
CID 167869556
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate (CID 118103022) is dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate is COC(=O)c1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate?
The InChIKey is YEKWMEGAKDWUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-16(19)12-6-4-11(5-7-12)13-8-14(17(20)23-2)10-15(9-13)18(21)24-3/h4-10H,1-3H3.
What are the key properties of dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate?
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-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 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 118103022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).