bis[(4-phenylmethoxyphenyl)methyl] propanedioate

C31H28O6 — CID 57028067

IUPACbis[(4-phenylmethoxyphenyl)methyl] propanedioate
SMILESO=C(CC(=O)OCc1ccc(OCc2ccccc2)cc1)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H28O6/c32-30(36-22-26-11-15-28(16-12-26)34-20-24-7-3-1-4-8-24)19-31(33)37-23-27-13-17-29(18-14-27)35-21-25-9-5-2-6-10-25/h1-18H,19-23H2
InChIKeyFCXKGYILJFTWSV-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.02
Rot. Bonds12

About bis[(4-phenylmethoxyphenyl)methyl] propanedioate

bis[(4-phenylmethoxyphenyl)methyl] propanedioate (PubChem CID 57028067) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is bis[(4-phenylmethoxyphenyl)methyl] propanedioate.

Molecular Properties

Compound Namebis[(4-phenylmethoxyphenyl)methyl] propanedioate
PubChem CID57028067
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Namebis[(4-phenylmethoxyphenyl)methyl] propanedioate
SMILESO=C(CC(=O)OCc1ccc(OCc2ccccc2)cc1)OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H28O6/c32-30(36-22-26-11-15-28(16-12-26)34-20-24-7-3-1-4-8-24)19-31(33)37-23-27-13-17-29(18-14-27)35-21-25-9-5-2-6-10-25/h1-18H,19-23H2
InChIKeyFCXKGYILJFTWSV-UHFFFAOYSA-N
XLogP6.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
4-phenylmethoxybenzoic acid
CID 68896574
2-oxo-3-(4-phenylmethoxyphenyl)propanoic acid
CID 563772
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463

Frequently Asked Questions

What is the IUPAC name of bis[(4-phenylmethoxyphenyl)methyl] propanedioate?
The IUPAC name of bis[(4-phenylmethoxyphenyl)methyl] propanedioate (CID 57028067) is bis[(4-phenylmethoxyphenyl)methyl] propanedioate.
What is the SMILES notation for bis[(4-phenylmethoxyphenyl)methyl] propanedioate?
The canonical SMILES for bis[(4-phenylmethoxyphenyl)methyl] propanedioate is O=C(CC(=O)OCc1ccc(OCc2ccccc2)cc1)OCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of bis[(4-phenylmethoxyphenyl)methyl] propanedioate?
The InChIKey is FCXKGYILJFTWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c32-30(36-22-26-11-15-28(16-12-26)34-20-24-7-3-1-4-8-24)19-31(33)37-23-27-13-17-29(18-14-27)35-21-25-9-5-2-6-10-25/h1-18H,19-23H2.
What are the key properties of bis[(4-phenylmethoxyphenyl)methyl] propanedioate?
bis[(4-phenylmethoxyphenyl)methyl] propanedioate has a molecular weight of 496.56 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-phenylmethoxyphenyl)methyl] propanedioate is sourced from PubChem (CID 57028067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).