2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C24H23ClF3NO5 — CID 68516829

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3Cl)oc2c1[C@@H]1CCN(C)[C@H]1CO
InChIInChI=1S/C24H23ClF3NO5/c1-29-7-6-14(16(29)11-30)21-19(32-2)10-20(33-3)22-17(31)9-18(34-23(21)22)13-5-4-12(8-15(13)25)24(26,27)28/h4-5,8-10,14,16,30H,6-7,11H2,1-3H3/t14-,16+/m1/s1
InChIKeyNGNBIICDGMNFCP-ZBFHGGJFSA-N
MW497.90 g/mol
LogP4.93
Rot. Bonds5

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 68516829) has the molecular formula C24H23ClF3NO5 and a molecular weight of 497.90 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID68516829
Molecular FormulaC24H23ClF3NO5
Molecular Weight497.90 g/mol
Exact Mass497.12
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3Cl)oc2c1[C@@H]1CCN(C)[C@H]1CO
InChIInChI=1S/C24H23ClF3NO5/c1-29-7-6-14(16(29)11-30)21-19(32-2)10-20(33-3)22-17(31)9-18(34-23(21)22)13-5-4-12(8-15(13)25)24(26,27)28/h4-5,8-10,14,16,30H,6-7,11H2,1-3H3/t14-,16+/m1/s1
InChIKeyNGNBIICDGMNFCP-ZBFHGGJFSA-N
XLogP4.93
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10027262
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-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one;2,3-dihydroxybutanedioic acid
CID 68513478
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67397765
2-[2-chloro-4-(1,1,2-trifluoroethyl)phenyl]-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 138593454
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
2-(2-chloro-3-nitrophenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 67407987
2-aminopentanedioic acid;2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 68516793
2-(2-chlorophenyl)-8-[2-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 10479267
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
8-[2-(azidomethyl)-1-methylpyrrolidin-3-yl]-2-(2-chlorophenyl)-5,7-dimethoxychromen-4-one
CID 10411673

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 68516829) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3Cl)oc2c1[C@@H]1CCN(C)[C@H]1CO.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is NGNBIICDGMNFCP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H23ClF3NO5/c1-29-7-6-14(16(29)11-30)21-19(32-2)10-20(33-3)22-17(31)9-18(34-23(21)22)13-5-4-12(8-15(13)25)24(26,27)28/h4-5,8-10,14,16,30H,6-7,11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 497.90 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 68516829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).