7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one

C22H22F3NO4 — CID 70448638

IUPAC7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESCC(C)NC(C)(O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H22F3NO4/c1-13(2)26-21(3,28)12-29-15-9-10-16-17(11-15)30-20(22(23,24)25)18(19(16)27)14-7-5-4-6-8-14/h4-11,13,26,28H,12H2,1-3H3
InChIKeyKWAWZCLWDFJHCZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.56
Rot. Bonds6

About 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one

7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one (PubChem CID 70448638) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
PubChem CID70448638
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
SMILESCC(C)NC(C)(O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H22F3NO4/c1-13(2)26-21(3,28)12-29-15-9-10-16-17(11-15)30-20(22(23,24)25)18(19(16)27)14-7-5-4-6-8-14/h4-11,13,26,28H,12H2,1-3H3
InChIKeyKWAWZCLWDFJHCZ-UHFFFAOYSA-N
XLogP4.56
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 3396308
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973391
(2R)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973392
7-ethoxy-5-methyl-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 960561
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
2-benzyl-7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-phenylchromen-4-one
CID 10072111

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one (CID 70448638) is 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one is CC(C)NC(C)(O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
The InChIKey is KWAWZCLWDFJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-13(2)26-21(3,28)12-29-15-9-10-16-17(11-15)30-20(22(23,24)25)18(19(16)27)14-7-5-4-6-8-14/h4-11,13,26,28H,12H2,1-3H3.
What are the key properties of 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one?
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one has a molecular weight of 421.42 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 70448638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).