phenyl 2-iodo-3-phenylmethoxybenzoate

C20H15IO3 — CID 102133758

IUPACphenyl 2-iodo-3-phenylmethoxybenzoate
SMILESO=C(Oc1ccccc1)c1cccc(OCc2ccccc2)c1I
InChIInChI=1S/C20H15IO3/c21-19-17(20(22)24-16-10-5-2-6-11-16)12-7-13-18(19)23-14-15-8-3-1-4-9-15/h1-13H,14H2
InChIKeyCROFETWRBIGLRL-UHFFFAOYSA-N
MW430.24 g/mol
LogP5.09
Rot. Bonds5

About phenyl 2-iodo-3-phenylmethoxybenzoate

phenyl 2-iodo-3-phenylmethoxybenzoate (PubChem CID 102133758) has the molecular formula C20H15IO3 and a molecular weight of 430.24 g/mol. Its IUPAC name is phenyl 2-iodo-3-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 2-iodo-3-phenylmethoxybenzoate
PubChem CID102133758
Molecular FormulaC20H15IO3
Molecular Weight430.24 g/mol
Exact Mass430.01
IUPAC Namephenyl 2-iodo-3-phenylmethoxybenzoate
SMILESO=C(Oc1ccccc1)c1cccc(OCc2ccccc2)c1I
InChIInChI=1S/C20H15IO3/c21-19-17(20(22)24-16-10-5-2-6-11-16)12-7-13-18(19)23-14-15-8-3-1-4-9-15/h1-13H,14H2
InChIKeyCROFETWRBIGLRL-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-iodo-3-phenylmethoxybenzoate?
The IUPAC name of phenyl 2-iodo-3-phenylmethoxybenzoate (CID 102133758) is phenyl 2-iodo-3-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 2-iodo-3-phenylmethoxybenzoate?
The canonical SMILES for phenyl 2-iodo-3-phenylmethoxybenzoate is O=C(Oc1ccccc1)c1cccc(OCc2ccccc2)c1I.
What is the InChIKey of phenyl 2-iodo-3-phenylmethoxybenzoate?
The InChIKey is CROFETWRBIGLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15IO3/c21-19-17(20(22)24-16-10-5-2-6-11-16)12-7-13-18(19)23-14-15-8-3-1-4-9-15/h1-13H,14H2.
What are the key properties of phenyl 2-iodo-3-phenylmethoxybenzoate?
phenyl 2-iodo-3-phenylmethoxybenzoate has a molecular weight of 430.24 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-iodo-3-phenylmethoxybenzoate is sourced from PubChem (CID 102133758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).