2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C23H21ClF3NO5 — CID 138593454

IUPAC2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)CF)cc4Cl)oc23)C1CO
InChIInChI=1S/C23H21ClF3NO5/c1-28-5-4-13(15(28)9-29)20-16(30)7-17(31)21-18(32)8-19(33-22(20)21)12-3-2-11(6-14(12)24)23(26,27)10-25/h2-3,6-8,13,15,29-31H,4-5,9-10H2,1H3
InChIKeyTWUJYNSUCSUVHI-UHFFFAOYSA-N
MW483.87 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 138593454) has the molecular formula C23H21ClF3NO5 and a molecular weight of 483.87 g/mol. Its IUPAC name is 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID138593454
Molecular FormulaC23H21ClF3NO5
Molecular Weight483.87 g/mol
Exact Mass483.11
IUPAC Name2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)CF)cc4Cl)oc23)C1CO
InChIInChI=1S/C23H21ClF3NO5/c1-28-5-4-13(15(28)9-29)20-16(30)7-17(31)21-18(32)8-19(33-22(20)21)12-3-2-11(6-14(12)24)23(26,27)10-25/h2-3,6-8,13,15,29-31H,4-5,9-10H2,1H3
InChIKeyTWUJYNSUCSUVHI-UHFFFAOYSA-N
XLogP4.37
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67409219
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;propanedioic acid
CID 164512937
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
2-(4-amino-2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68513475
2-[2-chloro-4-(methylamino)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 68514998
2-(2-chloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24890929
2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516829
2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 24886620
2-(3-bromo-2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride
CID 53374032
2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67407420
2-(2-bromo-5-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933797
(Z)-but-2-enedioic acid;2-(2,4-dichloro-5-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 131728660

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 138593454) is 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)CF)cc4Cl)oc23)C1CO.
What is the InChIKey of 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is TWUJYNSUCSUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO5/c1-28-5-4-13(15(28)9-29)20-16(30)7-17(31)21-18(32)8-19(33-22(20)21)12-3-2-11(6-14(12)24)23(26,27)10-25/h2-3,6-8,13,15,29-31H,4-5,9-10H2,1H3.
What are the key properties of 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 483.87 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 138593454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).