3,5-bis(phenylmethoxy)benzoate

C21H17O4- — CID 6986896

IUPAC3,5-bis(phenylmethoxy)benzoate
SMILESO=C([O-])c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)/p-1
InChIKeyDHQIBPUGSWVDOH-UHFFFAOYSA-M
MW333.36 g/mol
LogP3.21
Rot. Bonds7

About 3,5-bis(phenylmethoxy)benzoate

3,5-bis(phenylmethoxy)benzoate (PubChem CID 6986896) has the molecular formula C21H17O4- and a molecular weight of 333.36 g/mol. Its IUPAC name is 3,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name3,5-bis(phenylmethoxy)benzoate
PubChem CID6986896
Molecular FormulaC21H17O4-
Molecular Weight333.36 g/mol
Exact Mass333.11
IUPAC Name3,5-bis(phenylmethoxy)benzoate
SMILESO=C([O-])c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)/p-1
InChIKeyDHQIBPUGSWVDOH-UHFFFAOYSA-M
XLogP3.21
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-bis[[4-[4-(4-methoxyphenyl)naphthalen-1-yl]phenyl]methoxy]benzoate
CID 101386892
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
(3-hydroxy-5-phenylmethoxyphenyl)-phenylmethanone
CID 71119902
N-(2-hydroxyethyl)-3,5-bis(phenylmethoxy)benzamide
CID 171338561
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
3-fluoro-5-phenylmethoxybenzamide
CID 155798135

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(phenylmethoxy)benzoate?
The IUPAC name of 3,5-bis(phenylmethoxy)benzoate (CID 6986896) is 3,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for 3,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for 3,5-bis(phenylmethoxy)benzoate is O=C([O-])c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 3,5-bis(phenylmethoxy)benzoate?
The InChIKey is DHQIBPUGSWVDOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)/p-1.
What are the key properties of 3,5-bis(phenylmethoxy)benzoate?
3,5-bis(phenylmethoxy)benzoate has a molecular weight of 333.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 6986896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).