4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate

C16H14O4 — CID 595908

IUPAC4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H14O4/c1-19-15(17)13-7-9-14(10-8-13)16(18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNEFCMDOIYRHQKB-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.83
Rot. Bonds4

About 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 595908) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID595908
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H14O4/c1-19-15(17)13-7-9-14(10-8-13)16(18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNEFCMDOIYRHQKB-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
benzyl benzoate
CID 2345
benzyl 4-acetylbenzoate
CID 590101
benzyl propanoate;methyl benzoate
CID 70307580
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-bromobenzoate
CID 603177
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380
benzyl 4-dimethylboranylbenzoate
CID 58436969
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
benzyl 4-acetyloxybenzoate
CID 734064

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate (CID 595908) is 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is NEFCMDOIYRHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-19-15(17)13-7-9-14(10-8-13)16(18)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate?
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 270.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 595908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).