3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one

C23H15F3O4 — CID 23583856

IUPAC3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCOc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H15F3O4/c1-28-16-10-6-15(7-11-16)21-20(18-4-2-3-5-19(18)29-22(21)27)14-8-12-17(13-9-14)30-23(24,25)26/h2-13H,1H3
InChIKeyAOSAIKQGFSULAT-UHFFFAOYSA-N
MW412.36 g/mol
LogP6.03
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one

3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one (PubChem CID 23583856) has the molecular formula C23H15F3O4 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
PubChem CID23583856
Molecular FormulaC23H15F3O4
Molecular Weight412.36 g/mol
Exact Mass412.09
IUPAC Name3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCOc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C23H15F3O4/c1-28-16-10-6-15(7-11-16)21-20(18-4-2-3-5-19(18)29-22(21)27)14-8-12-17(13-9-14)30-23(24,25)26/h2-13H,1H3
InChIKeyAOSAIKQGFSULAT-UHFFFAOYSA-N
XLogP6.03
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonyl)-4-(4-methoxyphenyl)chromen-2-one
CID 132542988
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
3-(4-methoxyphenyl)-2-(2-methylanilino)furo[3,2-c]chromen-4-one
CID 18887609
3-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran
CID 71608239
9-(4-methoxyphenyl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 122370617
2-[(E)-(4-methoxyphenyl)methylideneamino]-3-phenylfuro[3,2-c]chromen-4-one
CID 177479464
3-[2-methyl-4-(trifluoromethoxy)phenyl]-4-(4-propan-2-ylphenoxy)chromen-2-one
CID 167478961
6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
CID 3563283
3-(4-methoxyphenyl)-4-(4-methylphenyl)isochromen-1-one
CID 122367134
7-(4-methoxyphenyl)-10,11-dihydro-9H-chromeno[4,3-b]quinoline-6,8-dione
CID 171356035

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one (CID 23583856) is 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one is COc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one?
The InChIKey is AOSAIKQGFSULAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4/c1-28-16-10-6-15(7-11-16)21-20(18-4-2-3-5-19(18)29-22(21)27)14-8-12-17(13-9-14)30-23(24,25)26/h2-13H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one?
3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one has a molecular weight of 412.36 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one is sourced from PubChem (CID 23583856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).