[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate

C25H19FO4 — CID 7732346

IUPAC[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FO4/c1-14-4-6-17(7-5-14)23-24(30-25(28)18-8-10-19(26)11-9-18)22(27)20-12-15(2)16(3)13-21(20)29-23/h4-13H,1-3H3
InChIKeyDLZJUVOUEHCGIS-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.74
Rot. Bonds3

About [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate (PubChem CID 7732346) has the molecular formula C25H19FO4 and a molecular weight of 402.42 g/mol. Its IUPAC name is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
PubChem CID7732346
Molecular FormulaC25H19FO4
Molecular Weight402.42 g/mol
Exact Mass402.13
IUPAC Name[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
SMILESCc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FO4/c1-14-4-6-17(7-5-14)23-24(30-25(28)18-8-10-19(26)11-9-18)22(27)20-12-15(2)16(3)13-21(20)29-23/h4-13H,1-3H3
InChIKeyDLZJUVOUEHCGIS-UHFFFAOYSA-N
XLogP5.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-nitrobenzoate
CID 20999475
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
6,7-dimethyl-2-(4-methylphenyl)-3-(1-oxo-1-phenylpropan-2-yl)oxychromen-4-one
CID 20999491
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999926
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
ethyl (2R)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7732374
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl) 2-fluorobenzoate
CID 7747780
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate?
The IUPAC name of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate (CID 7732346) is [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate?
The canonical SMILES for [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate is Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate?
The InChIKey is DLZJUVOUEHCGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO4/c1-14-4-6-17(7-5-14)23-24(30-25(28)18-8-10-19(26)11-9-18)22(27)20-12-15(2)16(3)13-21(20)29-23/h4-13H,1-3H3.
What are the key properties of [6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate?
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate has a molecular weight of 402.42 g/mol, XLogP of 5.74, 3 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)-4-oxochromen-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 7732346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).