[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate

C23H19IO3 — CID 2409688

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19IO3/c1-15-6-10-17(11-7-15)21(25)22(18-12-8-16(2)9-13-18)27-23(26)19-4-3-5-20(24)14-19/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyRXKWJUVBPKHICO-QFIPXVFZSA-N
MW470.31 g/mol
LogP5.69
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate (PubChem CID 2409688) has the molecular formula C23H19IO3 and a molecular weight of 470.31 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
PubChem CID2409688
Molecular FormulaC23H19IO3
Molecular Weight470.31 g/mol
Exact Mass470.04
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19IO3/c1-15-6-10-17(11-7-15)21(25)22(18-12-8-16(2)9-13-18)27-23(26)19-4-3-5-20(24)14-19/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyRXKWJUVBPKHICO-QFIPXVFZSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4830617
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate (CID 2409688) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(I)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is RXKWJUVBPKHICO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19IO3/c1-15-6-10-17(11-7-15)21(25)22(18-12-8-16(2)9-13-18)27-23(26)19-4-3-5-20(24)14-19/h3-14,22H,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate has a molecular weight of 470.31 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 2409688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).