2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one

C19H20O3 — CID 127038000

IUPAC2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
SMILESCc1cccc(COc2ccc3c(c2)OC(C)(C)CC3=O)c1
InChIInChI=1S/C19H20O3/c1-13-5-4-6-14(9-13)12-21-15-7-8-16-17(20)11-19(2,3)22-18(16)10-15/h4-10H,11-12H2,1-3H3
InChIKeyBLDXQUPFXNQMCC-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.32
Rot. Bonds3

About 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one

2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one (PubChem CID 127038000) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
PubChem CID127038000
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
SMILESCc1cccc(COc2ccc3c(c2)OC(C)(C)CC3=O)c1
InChIInChI=1S/C19H20O3/c1-13-5-4-6-14(9-13)12-21-15-7-8-16-17(20)11-19(2,3)22-18(16)10-15/h4-10H,11-12H2,1-3H3
InChIKeyBLDXQUPFXNQMCC-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
CID 127042315
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20570513
7-hept-6-enoxy-2,2-dimethyl-3H-chromen-4-one
CID 107007272
ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
CID 2728596
2,2-dimethyl-7-(3-methylbut-2-enoxy)-3H-chromen-4-one
CID 15609641
2,2-dimethyl-7-pent-4-ynoxy-3H-chromen-4-one
CID 112548369
7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
1,2,4-tris[(3-methylphenyl)methoxy]benzene
CID 139941740
2-chloro-5,5-dimethyl-3-[(3-methylphenyl)methoxy]cyclohex-2-en-1-one
CID 15532425

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one (CID 127038000) is 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one is Cc1cccc(COc2ccc3c(c2)OC(C)(C)CC3=O)c1.
What is the InChIKey of 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one?
The InChIKey is BLDXQUPFXNQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-13-5-4-6-14(9-13)12-21-15-7-8-16-17(20)11-19(2,3)22-18(16)10-15/h4-10H,11-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one?
2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one has a molecular weight of 296.37 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one is sourced from PubChem (CID 127038000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).