2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride

C22H20Cl2F3NO5 — CID 68878577

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)C1(C)O.Cl
InChIInChI=1S/C22H19ClF3NO5.ClH/c1-21(31)12(5-6-27(21)2)18-14(28)8-15(29)19-16(30)9-17(32-20(18)19)11-4-3-10(7-13(11)23)22(24,25)26;/h3-4,7-9,12,28-29,31H,5-6H2,1-2H3;1H
InChIKeyHECVDFNTQPPXRW-UHFFFAOYSA-N
MW506.30 g/mol
LogP5.09
Rot. Bonds2

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride

2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride (PubChem CID 68878577) has the molecular formula C22H20Cl2F3NO5 and a molecular weight of 506.30 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride
PubChem CID68878577
Molecular FormulaC22H20Cl2F3NO5
Molecular Weight506.30 g/mol
Exact Mass505.07
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)C1(C)O.Cl
InChIInChI=1S/C22H19ClF3NO5.ClH/c1-21(31)12(5-6-27(21)2)18-14(28)8-15(29)19-16(30)9-17(32-20(18)19)11-4-3-10(7-13(11)23)22(24,25)26;/h3-4,7-9,12,28-29,31H,5-6H2,1-2H3;1H
InChIKeyHECVDFNTQPPXRW-UHFFFAOYSA-N
XLogP5.09
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.30
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride (CID 68878577) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)C1(C)O.Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride?
The InChIKey is HECVDFNTQPPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO5.ClH/c1-21(31)12(5-6-27(21)2)18-14(28)8-15(29)19-16(30)9-17(32-20(18)19)11-4-3-10(7-13(11)23)22(24,25)26;/h3-4,7-9,12,28-29,31H,5-6H2,1-2H3;1H.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride has a molecular weight of 506.30 g/mol, XLogP of 5.09, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one;hydrochloride is sourced from PubChem (CID 68878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).