(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate

C18H13IO4 — CID 2628144

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(I)cc3)cc(=O)oc2c1
InChIInChI=1S/C18H13IO4/c1-11-2-7-15-13(9-17(20)23-16(15)8-11)10-22-18(21)12-3-5-14(19)6-4-12/h2-9H,10H2,1H3
InChIKeyRSWOIDPECOFQIM-UHFFFAOYSA-N
MW420.20 g/mol
LogP4.06
Rot. Bonds3

About (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate

(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate (PubChem CID 2628144) has the molecular formula C18H13IO4 and a molecular weight of 420.20 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
PubChem CID2628144
Molecular FormulaC18H13IO4
Molecular Weight420.20 g/mol
Exact Mass419.99
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
SMILESCc1ccc2c(COC(=O)c3ccc(I)cc3)cc(=O)oc2c1
InChIInChI=1S/C18H13IO4/c1-11-2-7-15-13(9-17(20)23-16(15)8-11)10-22-18(21)12-3-5-14(19)6-4-12/h2-9H,10H2,1H3
InChIKeyRSWOIDPECOFQIM-UHFFFAOYSA-N
XLogP4.06
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 54.06
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-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
(7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 3662243
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630195
(7-methyl-2-oxochromen-4-yl)methyl 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998472
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidobenzoate
CID 2582002
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate (CID 2628144) is (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate is Cc1ccc2c(COC(=O)c3ccc(I)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate?
The InChIKey is RSWOIDPECOFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IO4/c1-11-2-7-15-13(9-17(20)23-16(15)8-11)10-22-18(21)12-3-5-14(19)6-4-12/h2-9H,10H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate has a molecular weight of 420.20 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate is sourced from PubChem (CID 2628144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).