diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone

C31H28O6 — CID 174910592

IUPACdiethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(Oc2ccccc2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5.C13H10O/c1-3-21-17(19)13-10-11-15(18(20)22-4-2)16(12-13)23-14-8-6-5-7-9-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5-12H,3-4H2,1-2H3;1-10H
InChIKeyROPJCDBEKOPXIT-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.75
Rot. Bonds8

About diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone

diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone (PubChem CID 174910592) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone.

Molecular Properties

Compound Namediethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone
PubChem CID174910592
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Namediethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(Oc2ccccc2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O5.C13H10O/c1-3-21-17(19)13-10-11-15(18(20)22-4-2)16(12-13)23-14-8-6-5-7-9-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5-12H,3-4H2,1-2H3;1-10H
InChIKeyROPJCDBEKOPXIT-UHFFFAOYSA-N
XLogP6.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 2-hydroxy-5-(2-hydroxy-5-methylbenzoyl)-3-phenoxybenzoate
CID 24786821
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
CID 158970570
CID 158970570
diethyl benzene-1,3-dicarboxylate
CID 12491
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-phenoxybenzoate
CID 7760680

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone?
The IUPAC name of diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone (CID 174910592) is diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone.
What is the SMILES notation for diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone?
The canonical SMILES for diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone is CCOC(=O)c1ccc(C(=O)OCC)c(Oc2ccccc2)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone?
The InChIKey is ROPJCDBEKOPXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5.C13H10O/c1-3-21-17(19)13-10-11-15(18(20)22-4-2)16(12-13)23-14-8-6-5-7-9-14;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5-12H,3-4H2,1-2H3;1-10H.
What are the key properties of diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone?
diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone has a molecular weight of 496.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenoxybenzene-1,4-dicarboxylate;diphenylmethanone is sourced from PubChem (CID 174910592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).