6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one

C27H24O4 — CID 20999491

IUPAC6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24O4/c1-16-10-12-21(13-11-16)26-27(30-19(4)24(28)20-8-6-5-7-9-20)25(29)22-14-17(2)18(3)15-23(22)31-26/h5-15,19H,1-4H3
InChIKeyWBKZGOHLTKZMQX-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.04
Rot. Bonds5

About 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one

6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one (PubChem CID 20999491) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
PubChem CID20999491
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24O4/c1-16-10-12-21(13-11-16)26-27(30-19(4)24(28)20-8-6-5-7-9-20)25(29)22-14-17(2)18(3)15-23(22)31-26/h5-15,19H,1-4H3
InChIKeyWBKZGOHLTKZMQX-UHFFFAOYSA-N
XLogP6.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-7-methyl-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 4126222
ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
2-(4-chlorophenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 3316849
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
methyl (2R)-2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxypropanoate
CID 7742903
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
(2S)-2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxypropanoic acid
CID 7747088
2-(4-methylphenyl)-3-(1-morpholin-4-yl-1-oxopropan-2-yl)oxychromen-4-one
CID 46303053

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The IUPAC name of 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one (CID 20999491) is 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one.
What is the SMILES notation for 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The canonical SMILES for 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one is Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
The InChIKey is WBKZGOHLTKZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-16-10-12-21(13-11-16)26-27(30-19(4)24(28)20-8-6-5-7-9-20)25(29)22-14-17(2)18(3)15-23(22)31-26/h5-15,19H,1-4H3.
What are the key properties of 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one?
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one has a molecular weight of 412.49 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one is sourced from PubChem (CID 20999491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).