8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one

C21H20F3NO4 — CID 4609653

IUPAC8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(CN(C)C)c(OC)ccc3c2=O)cc1
InChIInChI=1S/C21H20F3NO4/c1-25(2)11-15-16(28-4)10-9-14-18(26)17(12-5-7-13(27-3)8-6-12)20(21(22,23)24)29-19(14)15/h5-10H,11H2,1-4H3
InChIKeyPFRYVLDJMSGGST-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.56
Rot. Bonds5

About 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one

8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 4609653) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
PubChem CID4609653
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3c(CN(C)C)c(OC)ccc3c2=O)cc1
InChIInChI=1S/C21H20F3NO4/c1-25(2)11-15-16(28-4)10-9-14-18(26)17(12-5-7-13(27-3)8-6-12)20(21(22,23)24)29-19(14)15/h5-10H,11H2,1-4H3
InChIKeyPFRYVLDJMSGGST-UHFFFAOYSA-N
XLogP4.56
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one (CID 4609653) is 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one is COc1ccc(-c2c(C(F)(F)F)oc3c(CN(C)C)c(OC)ccc3c2=O)cc1.
What is the InChIKey of 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is PFRYVLDJMSGGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-25(2)11-15-16(28-4)10-9-14-18(26)17(12-5-7-13(27-3)8-6-12)20(21(22,23)24)29-19(14)15/h5-10H,11H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one?
8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 407.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-7-methoxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 4609653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).