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

C18H13IO5 — CID 3876899

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
SMILESCOc1ccc2c(COC(=O)c3ccccc3I)cc(=O)oc2c1
InChIInChI=1S/C18H13IO5/c1-22-12-6-7-13-11(8-17(20)24-16(13)9-12)10-23-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyZGXQKTNMSQHGIC-UHFFFAOYSA-N
MW436.20 g/mol
LogP3.76
Rot. Bonds4

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

(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate (PubChem CID 3876899) has the molecular formula C18H13IO5 and a molecular weight of 436.20 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
PubChem CID3876899
Molecular FormulaC18H13IO5
Molecular Weight436.20 g/mol
Exact Mass435.98
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
SMILESCOc1ccc2c(COC(=O)c3ccccc3I)cc(=O)oc2c1
InChIInChI=1S/C18H13IO5/c1-22-12-6-7-13-11(8-17(20)24-16(13)9-12)10-23-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3
InChIKeyZGXQKTNMSQHGIC-UHFFFAOYSA-N
XLogP3.76
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480
(7-methoxy-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3966497
(7-methoxy-2-oxochromen-4-yl)methyl (2S)-2-phenoxybutanoate
CID 7229879
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551106
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate (CID 3876899) is (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate is COc1ccc2c(COC(=O)c3ccccc3I)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate?
The InChIKey is ZGXQKTNMSQHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IO5/c1-22-12-6-7-13-11(8-17(20)24-16(13)9-12)10-23-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate has a molecular weight of 436.20 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate is sourced from PubChem (CID 3876899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).