[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate

C18H18INO3 — CID 4766734

IUPAC[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate
SMILESCCN(CC)c1ccc(C=O)c(OC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H18INO3/c1-3-20(4-2)14-10-9-13(12-21)17(11-14)23-18(22)15-7-5-6-8-16(15)19/h5-12H,3-4H2,1-2H3
InChIKeyXYMCASHNRVIYOX-UHFFFAOYSA-N
MW423.25 g/mol
LogP4.17
Rot. Bonds6

About [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate

[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate (PubChem CID 4766734) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate
PubChem CID4766734
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Name[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate
SMILESCCN(CC)c1ccc(C=O)c(OC(=O)c2ccccc2I)c1
InChIInChI=1S/C18H18INO3/c1-3-20(4-2)14-10-9-13(12-21)17(11-14)23-18(22)15-7-5-6-8-16(15)19/h5-12H,3-4H2,1-2H3
InChIKeyXYMCASHNRVIYOX-UHFFFAOYSA-N
XLogP4.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate?
The IUPAC name of [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate (CID 4766734) is [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate.
What is the SMILES notation for [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate?
The canonical SMILES for [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate is CCN(CC)c1ccc(C=O)c(OC(=O)c2ccccc2I)c1.
What is the InChIKey of [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate?
The InChIKey is XYMCASHNRVIYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3/c1-3-20(4-2)14-10-9-13(12-21)17(11-14)23-18(22)15-7-5-6-8-16(15)19/h5-12H,3-4H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate?
[5-(diethylamino)-2-formylphenyl] 2-iodobenzoate has a molecular weight of 423.25 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-formylphenyl] 2-iodobenzoate is sourced from PubChem (CID 4766734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).