benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid

C35H30O8 — CID 158844750

IUPACbenzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(OCc1ccccc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C28H24O4.C7H6O4/c29-28(32-21-24-14-8-3-9-15-24)25-16-26(30-19-22-10-4-1-5-11-22)18-27(17-25)31-20-23-12-6-2-7-13-23;8-5-1-4(7(10)11)2-6(9)3-5/h1-18H,19-21H2;1-3,8-9H,(H,10,11)
InChIKeyIYRJJEHYBTZEGC-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.00
Rot. Bonds10

About benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid

benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid (PubChem CID 158844750) has the molecular formula C35H30O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid.

Molecular Properties

Compound Namebenzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
PubChem CID158844750
Molecular FormulaC35H30O8
Molecular Weight578.62 g/mol
Exact Mass578.19
IUPAC Namebenzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(OCc1ccccc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C28H24O4.C7H6O4/c29-28(32-21-24-14-8-3-9-15-24)25-16-26(30-19-22-10-4-1-5-11-22)18-27(17-25)31-20-23-12-6-2-7-13-23;8-5-1-4(7(10)11)2-6(9)3-5/h1-18H,19-21H2;1-3,8-9H,(H,10,11)
InChIKeyIYRJJEHYBTZEGC-UHFFFAOYSA-N
XLogP7.00
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 146540375
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
(3-hydroxy-5-phenylmethoxyphenyl)-phenylmethanone
CID 71119902
furan-2-ylmethyl 3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]benzoate
CID 126609644
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
3,5-bis(phenylmethoxy)benzoate
CID 6986896

Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid?
The IUPAC name of benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid (CID 158844750) is benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid.
What is the SMILES notation for benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid?
The canonical SMILES for benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid is O=C(O)c1cc(O)cc(O)c1.O=C(OCc1ccccc1)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid?
The InChIKey is IYRJJEHYBTZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4.C7H6O4/c29-28(32-21-24-14-8-3-9-15-24)25-16-26(30-19-22-10-4-1-5-11-22)18-27(17-25)31-20-23-12-6-2-7-13-23;8-5-1-4(7(10)11)2-6(9)3-5/h1-18H,19-21H2;1-3,8-9H,(H,10,11).
What are the key properties of benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid?
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid has a molecular weight of 578.62 g/mol, XLogP of 7.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid is sourced from PubChem (CID 158844750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).