(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

C19H11ClF3O5- — CID 6973391

IUPAC(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESC[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)[O-]
InChIInChI=1S/C19H12ClF3O5/c1-9(18(25)26)27-12-6-7-13-14(8-12)28-17(19(21,22)23)15(16(13)24)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,25,26)/p-1/t9-/m0/s1
InChIKeyYPROHFBQSFVDGY-VIFPVBQESA-M
MW411.74 g/mol
LogP3.65
Rot. Bonds4

About (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (PubChem CID 6973391) has the molecular formula C19H11ClF3O5- and a molecular weight of 411.74 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
PubChem CID6973391
Molecular FormulaC19H11ClF3O5-
Molecular Weight411.74 g/mol
Exact Mass411.03
IUPAC Name(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESC[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)[O-]
InChIInChI=1S/C19H12ClF3O5/c1-9(18(25)26)27-12-6-7-13-14(8-12)28-17(19(21,22)23)15(16(13)24)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,25,26)/p-1/t9-/m0/s1
InChIKeyYPROHFBQSFVDGY-VIFPVBQESA-M
XLogP3.65
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 6973392
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 3701750
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(4-chlorophenyl)-4-oxo-2-propan-2-ylchromen-7-yl] trifluoromethanesulfonate
CID 86625612
[3-(2-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 5198197
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
2-(4-chlorophenoxy)propanoate
CID 4556388
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (CID 6973391) is (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is C[C@H](Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)C(=O)[O-].
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The InChIKey is YPROHFBQSFVDGY-VIFPVBQESA-M. The full InChI is InChI=1S/C19H12ClF3O5/c1-9(18(25)26)27-12-6-7-13-14(8-12)28-17(19(21,22)23)15(16(13)24)10-2-4-11(20)5-3-10/h2-9H,1H3,(H,25,26)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
(2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate has a molecular weight of 411.74 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 6973391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).