1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate

C23H20O4 — CID 22898103

IUPAC1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H20O4/c1-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)27-23(25)21-6-4-3-5-20(21)22(24)26-2/h3-14H,15H2,1-2H3
InChIKeyRDZDNHFOYDHIPW-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.59
Rot. Bonds5

About 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate (PubChem CID 22898103) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
PubChem CID22898103
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)Oc1ccc(Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H20O4/c1-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)27-23(25)21-6-4-3-5-20(21)22(24)26-2/h3-14H,15H2,1-2H3
InChIKeyRDZDNHFOYDHIPW-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
CID 118284198
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
(4-methylphenyl) 5-(methoxymethyl)furan-2-carboxylate
CID 78824404

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate (CID 22898103) is 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)Oc1ccc(Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate?
The InChIKey is RDZDNHFOYDHIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-16-7-9-17(10-8-16)15-18-11-13-19(14-12-18)27-23(25)21-6-4-3-5-20(21)22(24)26-2/h3-14H,15H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 22898103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).