(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate

C21H19IO4 — CID 4666084

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(I)cc3)c2cc1C(C)C
InChIInChI=1S/C21H19IO4/c1-12(2)17-10-18-15(9-20(23)26-19(18)8-13(17)3)11-25-21(24)14-4-6-16(22)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyAYTLLWBGEJLMID-UHFFFAOYSA-N
MW462.28 g/mol
LogP5.19
Rot. Bonds4

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate (PubChem CID 4666084) has the molecular formula C21H19IO4 and a molecular weight of 462.28 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
PubChem CID4666084
Molecular FormulaC21H19IO4
Molecular Weight462.28 g/mol
Exact Mass462.03
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(I)cc3)c2cc1C(C)C
InChIInChI=1S/C21H19IO4/c1-12(2)17-10-18-15(9-20(23)26-19(18)8-13(17)3)11-25-21(24)14-4-6-16(22)7-5-14/h4-10,12H,11H2,1-3H3
InChIKeyAYTLLWBGEJLMID-UHFFFAOYSA-N
XLogP5.19
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534799
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769065

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate (CID 4666084) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(I)cc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate?
The InChIKey is AYTLLWBGEJLMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO4/c1-12(2)17-10-18-15(9-20(23)26-19(18)8-13(17)3)11-25-21(24)14-4-6-16(22)7-5-14/h4-10,12H,11H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate has a molecular weight of 462.28 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate is sourced from PubChem (CID 4666084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).