benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate

C37H29IO6 — CID 11377479

IUPACbenzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate
SMILESC=Cc1c(OCc2ccccc2)cccc1C(=O)Oc1cc(C(=O)OCc2ccccc2)cc(OCc2ccccc2)c1I
InChIInChI=1S/C37H29IO6/c1-2-30-31(19-12-20-32(30)41-23-26-13-6-3-7-14-26)37(40)44-34-22-29(36(39)43-25-28-17-10-5-11-18-28)21-33(35(34)38)42-24-27-15-8-4-9-16-27/h2-22H,1,23-25H2
InChIKeySGYYMWKGDRMIAO-UHFFFAOYSA-N
MW696.54 g/mol
LogP8.67
Rot. Bonds12

About benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate

benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate (PubChem CID 11377479) has the molecular formula C37H29IO6 and a molecular weight of 696.54 g/mol. Its IUPAC name is benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate
PubChem CID11377479
Molecular FormulaC37H29IO6
Molecular Weight696.54 g/mol
Exact Mass696.10
IUPAC Namebenzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate
SMILESC=Cc1c(OCc2ccccc2)cccc1C(=O)Oc1cc(C(=O)OCc2ccccc2)cc(OCc2ccccc2)c1I
InChIInChI=1S/C37H29IO6/c1-2-30-31(19-12-20-32(30)41-23-26-13-6-3-7-14-26)37(40)44-34-22-29(36(39)43-25-28-17-10-5-11-18-28)21-33(35(34)38)42-24-27-15-8-4-9-16-27/h2-22H,1,23-25H2
InChIKeySGYYMWKGDRMIAO-UHFFFAOYSA-N
XLogP8.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.54
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-iodo-3-phenylmethoxybenzoate
CID 102133758
2-phenylmethoxybenzoyl chloride
CID 10999355
methyl 4-ethenyl-8-phenylmethoxynaphthalene-2-carboxylate
CID 10041568
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
(1-iodo-4-phenylmethoxynaphthalen-2-yl) carbamate
CID 175264172
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
benzyl benzoate
CID 2345
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
2-[(3-phenylmethoxyphenyl)methoxy]benzamide
CID 60603891

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate?
The IUPAC name of benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate (CID 11377479) is benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate?
The canonical SMILES for benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate is C=Cc1c(OCc2ccccc2)cccc1C(=O)Oc1cc(C(=O)OCc2ccccc2)cc(OCc2ccccc2)c1I.
What is the InChIKey of benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate?
The InChIKey is SGYYMWKGDRMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29IO6/c1-2-30-31(19-12-20-32(30)41-23-26-13-6-3-7-14-26)37(40)44-34-22-29(36(39)43-25-28-17-10-5-11-18-28)21-33(35(34)38)42-24-27-15-8-4-9-16-27/h2-22H,1,23-25H2.
What are the key properties of benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate?
benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate has a molecular weight of 696.54 g/mol, XLogP of 8.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-ethenyl-3-phenylmethoxybenzoyl)oxy-4-iodo-5-phenylmethoxybenzoate is sourced from PubChem (CID 11377479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).