diphenyl 4-methoxybenzene-1,2-dicarboxylate

C21H16O5 — CID 21306237

IUPACdiphenyl 4-methoxybenzene-1,2-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H16O5/c1-24-17-12-13-18(20(22)25-15-8-4-2-5-9-15)19(14-17)21(23)26-16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyVYBHUNHEJHCDBO-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.13
Rot. Bonds5

About diphenyl 4-methoxybenzene-1,2-dicarboxylate

diphenyl 4-methoxybenzene-1,2-dicarboxylate (PubChem CID 21306237) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is diphenyl 4-methoxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediphenyl 4-methoxybenzene-1,2-dicarboxylate
PubChem CID21306237
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namediphenyl 4-methoxybenzene-1,2-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C21H16O5/c1-24-17-12-13-18(20(22)25-15-8-4-2-5-9-15)19(14-17)21(23)26-16-10-6-3-7-11-16/h2-14H,1H3
InChIKeyVYBHUNHEJHCDBO-UHFFFAOYSA-N
XLogP4.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398

Frequently Asked Questions

What is the IUPAC name of diphenyl 4-methoxybenzene-1,2-dicarboxylate?
The IUPAC name of diphenyl 4-methoxybenzene-1,2-dicarboxylate (CID 21306237) is diphenyl 4-methoxybenzene-1,2-dicarboxylate.
What is the SMILES notation for diphenyl 4-methoxybenzene-1,2-dicarboxylate?
The canonical SMILES for diphenyl 4-methoxybenzene-1,2-dicarboxylate is COc1ccc(C(=O)Oc2ccccc2)c(C(=O)Oc2ccccc2)c1.
What is the InChIKey of diphenyl 4-methoxybenzene-1,2-dicarboxylate?
The InChIKey is VYBHUNHEJHCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-24-17-12-13-18(20(22)25-15-8-4-2-5-9-15)19(14-17)21(23)26-16-10-6-3-7-11-16/h2-14H,1H3.
What are the key properties of diphenyl 4-methoxybenzene-1,2-dicarboxylate?
diphenyl 4-methoxybenzene-1,2-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 4-methoxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 21306237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).