(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate

C21H13IO4 — CID 3956996

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(I)c1
InChIInChI=1S/C21H13IO4/c22-16-6-3-5-14(10-16)21(24)25-12-15-11-19(23)26-18-9-8-13-4-1-2-7-17(13)20(15)18/h1-11H,12H2
InChIKeyJMHAFNDXHHMOOP-UHFFFAOYSA-N
MW456.24 g/mol
LogP4.91
Rot. Bonds3

About (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate

(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate (PubChem CID 3956996) has the molecular formula C21H13IO4 and a molecular weight of 456.24 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
PubChem CID3956996
Molecular FormulaC21H13IO4
Molecular Weight456.24 g/mol
Exact Mass455.99
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
SMILESO=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(I)c1
InChIInChI=1S/C21H13IO4/c22-16-6-3-5-14(10-16)21(24)25-12-15-11-19(23)26-18-9-8-13-4-1-2-7-17(13)20(15)18/h1-11H,12H2
InChIKeyJMHAFNDXHHMOOP-UHFFFAOYSA-N
XLogP4.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 54.91
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
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(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate (CID 3956996) is (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate is O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cccc(I)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate?
The InChIKey is JMHAFNDXHHMOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13IO4/c22-16-6-3-5-14(10-16)21(24)25-12-15-11-19(23)26-18-9-8-13-4-1-2-7-17(13)20(15)18/h1-11H,12H2.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate?
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate has a molecular weight of 456.24 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate is sourced from PubChem (CID 3956996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).