benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate

C32H30O9 — CID 146540375

IUPACbenzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1cc(O)cc(OCCOCCOc2cc(O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C32H30O9/c33-27-15-25(31(35)40-21-23-7-3-1-4-8-23)17-29(19-27)38-13-11-37-12-14-39-30-18-26(16-28(34)20-30)32(36)41-22-24-9-5-2-6-10-24/h1-10,15-20,33-34H,11-14,21-22H2
InChIKeyQFJVBUFCMVYELU-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.29
Rot. Bonds14

About benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate

benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate (PubChem CID 146540375) has the molecular formula C32H30O9 and a molecular weight of 558.58 g/mol. Its IUPAC name is benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
PubChem CID146540375
Molecular FormulaC32H30O9
Molecular Weight558.58 g/mol
Exact Mass558.19
IUPAC Namebenzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1cc(O)cc(OCCOCCOc2cc(O)cc(C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C32H30O9/c33-27-15-25(31(35)40-21-23-7-3-1-4-8-23)17-29(19-27)38-13-11-37-12-14-39-30-18-26(16-28(34)20-30)32(36)41-22-24-9-5-2-6-10-24/h1-10,15-20,33-34H,11-14,21-22H2
InChIKeyQFJVBUFCMVYELU-UHFFFAOYSA-N
XLogP5.29
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
6-hydroxyhexyl 3,5-bis(2-phenylmethoxyethoxy)benzoate
CID 132990681
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
bis[2-[2-[3-methoxycarbonyl-5-[2-[2-[4-[2-oxo-2-(4-phenylmethoxyphenyl)acetyl]phenoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethyl] oxalate
CID 102178885
(3-hydroxy-5-phenylmethoxyphenyl)-phenylmethanone
CID 71119902
benzyl benzoate
CID 2345
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-[2-[2-[2-[2-[[2-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-[3-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-5-phenylmethoxycarbonylphenyl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135345436

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate?
The IUPAC name of benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate (CID 146540375) is benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate.
What is the SMILES notation for benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate?
The canonical SMILES for benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate is O=C(OCc1ccccc1)c1cc(O)cc(OCCOCCOc2cc(O)cc(C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate?
The InChIKey is QFJVBUFCMVYELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O9/c33-27-15-25(31(35)40-21-23-7-3-1-4-8-23)17-29(19-27)38-13-11-37-12-14-39-30-18-26(16-28(34)20-30)32(36)41-22-24-9-5-2-6-10-24/h1-10,15-20,33-34H,11-14,21-22H2.
What are the key properties of benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate?
benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate has a molecular weight of 558.58 g/mol, XLogP of 5.29, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-5-[2-[2-(3-hydroxy-5-phenylmethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 146540375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).