[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate

C28H21IO4 — CID 24766894

IUPAC[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
SMILESO=C(Oc1cc(CCc2ccccc2)cc(OC(=O)c2ccccc2)c1I)c1ccccc1
InChIInChI=1S/C28H21IO4/c29-26-24(32-27(30)22-12-6-2-7-13-22)18-21(17-16-20-10-4-1-5-11-20)19-25(26)33-28(31)23-14-8-3-9-15-23/h1-15,18-19H,16-17H2
InChIKeyIECNQYGGJAOSTC-UHFFFAOYSA-N
MW548.38 g/mol
LogP6.51
Rot. Bonds7

About [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate

[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate (PubChem CID 24766894) has the molecular formula C28H21IO4 and a molecular weight of 548.38 g/mol. Its IUPAC name is [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
PubChem CID24766894
Molecular FormulaC28H21IO4
Molecular Weight548.38 g/mol
Exact Mass548.05
IUPAC Name[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
SMILESO=C(Oc1cc(CCc2ccccc2)cc(OC(=O)c2ccccc2)c1I)c1ccccc1
InChIInChI=1S/C28H21IO4/c29-26-24(32-27(30)22-12-6-2-7-13-22)18-21(17-16-20-10-4-1-5-11-20)19-25(26)33-28(31)23-14-8-3-9-15-23/h1-15,18-19H,16-17H2
InChIKeyIECNQYGGJAOSTC-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
3-(3,4-dibenzoyloxyphenyl)propanoic acid
CID 19097459
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
[4-(benzylsulfanylmethyl)-2-chlorophenyl] benzoate
CID 139769545
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl benzoate
CID 19830736
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate
CID 23257079
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
3-benzoyloxy-4-phenylbenzoic acid
CID 19859975
phenyl 4-(chloromethyl)benzoate
CID 592795

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate?
The IUPAC name of [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate (CID 24766894) is [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate is O=C(Oc1cc(CCc2ccccc2)cc(OC(=O)c2ccccc2)c1I)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate?
The InChIKey is IECNQYGGJAOSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21IO4/c29-26-24(32-27(30)22-12-6-2-7-13-22)18-21(17-16-20-10-4-1-5-11-20)19-25(26)33-28(31)23-14-8-3-9-15-23/h1-15,18-19H,16-17H2.
What are the key properties of [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate?
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate has a molecular weight of 548.38 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate is sourced from PubChem (CID 24766894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).