4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one

C18H16O3 — CID 102279128

IUPAC4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
SMILESCc1ccc(C(=O)CC2CC(=O)Oc3ccccc32)cc1
InChIInChI=1S/C18H16O3/c1-12-6-8-13(9-7-12)16(19)10-14-11-18(20)21-17-5-3-2-4-15(14)17/h2-9,14H,10-11H2,1H3
InChIKeyWLYKENZIYHNRLW-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.66
Rot. Bonds3

About 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one

4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one (PubChem CID 102279128) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
PubChem CID102279128
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one
SMILESCc1ccc(C(=O)CC2CC(=O)Oc3ccccc32)cc1
InChIInChI=1S/C18H16O3/c1-12-6-8-13(9-7-12)16(19)10-14-11-18(20)21-17-5-3-2-4-15(14)17/h2-9,14H,10-11H2,1H3
InChIKeyWLYKENZIYHNRLW-UHFFFAOYSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
CID 135027642
6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
CID 102279135
2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 96556810
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 104769760
1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 115798746
1-phenyl-2-(9H-xanthen-9-yl)ethanone
CID 12510354
N-(2-morpholin-4-ylethyl)-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide
CID 97263755
(4R)-4-ethyl-6-methyl-3,4-dihydrochromen-2-one
CID 134944434
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,4-dimethylphenyl)ethanone
CID 115798919
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[(4R)-2-oxo-3,4-dihydrochromen-4-yl]acetamide
CID 96558451
4-(quinolin-2-ylmethyl)-3,4-dihydrochromen-2-one
CID 102227366

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one (CID 102279128) is 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one is Cc1ccc(C(=O)CC2CC(=O)Oc3ccccc32)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one?
The InChIKey is WLYKENZIYHNRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-6-8-13(9-7-12)16(19)10-14-11-18(20)21-17-5-3-2-4-15(14)17/h2-9,14H,10-11H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one?
4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-2-oxoethyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 102279128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).