[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate

C23H17IO5 — CID 126188973

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(I)c3)cc2)cc1
InChIInChI=1S/C23H17IO5/c1-15-5-7-17(8-6-15)23(27)29-20-11-9-16(10-12-20)21(25)14-28-22(26)18-3-2-4-19(24)13-18/h2-13H,14H2,1H3
InChIKeyNZJWQBGBRKQYQH-UHFFFAOYSA-N
MW500.29 g/mol
LogP4.86
Rot. Bonds6

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate (PubChem CID 126188973) has the molecular formula C23H17IO5 and a molecular weight of 500.29 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
PubChem CID126188973
Molecular FormulaC23H17IO5
Molecular Weight500.29 g/mol
Exact Mass500.01
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(I)c3)cc2)cc1
InChIInChI=1S/C23H17IO5/c1-15-5-7-17(8-6-15)23(27)29-20-11-9-16(10-12-20)21(25)14-28-22(26)18-3-2-4-19(24)13-18/h2-13H,14H2,1H3
InChIKeyNZJWQBGBRKQYQH-UHFFFAOYSA-N
XLogP4.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 126188565
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
(4-carbamoylphenyl) 3-iodobenzoate
CID 8803284
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
1-O-[(2Z,4Z)-2-methylhexa-2,4-dienyl] 3-O-(4-methylphenyl) benzene-1,3-dicarboxylate
CID 142305519
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate (CID 126188973) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc(I)c3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate?
The InChIKey is NZJWQBGBRKQYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17IO5/c1-15-5-7-17(8-6-15)23(27)29-20-11-9-16(10-12-20)21(25)14-28-22(26)18-3-2-4-19(24)13-18/h2-13H,14H2,1H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate has a molecular weight of 500.29 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 126188973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).