7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one

C21H19IO4 — CID 163862292

IUPAC7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3ccccc3I)c(C)c2oc1=O
InChIInChI=1S/C21H19IO4/c1-12(23)10-17-13(2)16-8-9-19(14(3)20(16)26-21(17)24)25-11-15-6-4-5-7-18(15)22/h4-9H,10-11H2,1-3H3
InChIKeyKOBQTGQTCPWYFE-UHFFFAOYSA-N
MW462.28 g/mol
LogP4.72
Rot. Bonds5

About 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one

7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one (PubChem CID 163862292) has the molecular formula C21H19IO4 and a molecular weight of 462.28 g/mol. Its IUPAC name is 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
PubChem CID163862292
Molecular FormulaC21H19IO4
Molecular Weight462.28 g/mol
Exact Mass462.03
IUPAC Name7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3ccccc3I)c(C)c2oc1=O
InChIInChI=1S/C21H19IO4/c1-12(23)10-17-13(2)16-8-9-19(14(3)20(16)26-21(17)24)25-11-15-6-4-5-7-18(15)22/h4-9H,10-11H2,1-3H3
InChIKeyKOBQTGQTCPWYFE-UHFFFAOYSA-N
XLogP4.72
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 54.72
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'}

Analyze 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-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

2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937
4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
methyl 3-[4,8-dimethyl-7-(naphthalen-1-ylmethoxy)-2-oxochromen-3-yl]propanoate
CID 45271668
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353

Frequently Asked Questions

What is the IUPAC name of 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one?
The IUPAC name of 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one (CID 163862292) is 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one.
What is the SMILES notation for 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one?
The canonical SMILES for 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one is CC(=O)Cc1c(C)c2ccc(OCc3ccccc3I)c(C)c2oc1=O.
What is the InChIKey of 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one?
The InChIKey is KOBQTGQTCPWYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO4/c1-12(23)10-17-13(2)16-8-9-19(14(3)20(16)26-21(17)24)25-11-15-6-4-5-7-18(15)22/h4-9H,10-11H2,1-3H3.
What are the key properties of 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one?
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one has a molecular weight of 462.28 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one is sourced from PubChem (CID 163862292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).