2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one

C18H15IO3 — CID 54383145

IUPAC2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one
SMILESCc1cccc2c(=O)c(OCc3ccccc3)c(CI)oc12
InChIInChI=1S/C18H15IO3/c1-12-6-5-9-14-16(20)18(15(10-19)22-17(12)14)21-11-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3
InChIKeyVBIZGXGYKMDEGV-UHFFFAOYSA-N
MW406.22 g/mol
LogP4.62
Rot. Bonds4

About 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one

2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one (PubChem CID 54383145) has the molecular formula C18H15IO3 and a molecular weight of 406.22 g/mol. Its IUPAC name is 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one
PubChem CID54383145
Molecular FormulaC18H15IO3
Molecular Weight406.22 g/mol
Exact Mass406.01
IUPAC Name2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one
SMILESCc1cccc2c(=O)c(OCc3ccccc3)c(CI)oc12
InChIInChI=1S/C18H15IO3/c1-12-6-5-9-14-16(20)18(15(10-19)22-17(12)14)21-11-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3
InChIKeyVBIZGXGYKMDEGV-UHFFFAOYSA-N
XLogP4.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-2-morpholin-4-yl-3-phenylmethoxychromen-4-one
CID 70056265
2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
2-[2-(3-aminophenyl)ethyl]-3,8-dimethyl-7-phenylmethoxychromen-4-one
CID 144577684
1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
3-methoxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 83824191
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
3-methyl-7-phenylmethoxy-1-benzofuran
CID 126750980
2-benzyl-6-methyldibenzofuran
CID 155004540
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
2-[(4-iodophenyl)methoxy]-1,3-dimethylbenzene
CID 65489726
6-methyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
CID 12011187
8-methyl-3-(2-methylphenyl)-7-phenylmethoxy-2-(trifluoromethyl)chromen-4-one
CID 2064053

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one?
The IUPAC name of 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one (CID 54383145) is 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one.
What is the SMILES notation for 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one?
The canonical SMILES for 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one is Cc1cccc2c(=O)c(OCc3ccccc3)c(CI)oc12.
What is the InChIKey of 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one?
The InChIKey is VBIZGXGYKMDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO3/c1-12-6-5-9-14-16(20)18(15(10-19)22-17(12)14)21-11-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one?
2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one has a molecular weight of 406.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-8-methyl-3-phenylmethoxychromen-4-one is sourced from PubChem (CID 54383145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).