3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one

C21H17ClF3NO3 — CID 5450121

IUPAC3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C21H17ClF3NO3/c22-13-5-3-4-12(10-13)17-18(28)14-6-7-16(27)15(11-26-8-1-2-9-26)19(14)29-20(17)21(23,24)25/h3-7,10,27H,1-2,8-9,11H2
InChIKeyBYKFHSCEKSFEKX-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.43
Rot. Bonds3

About 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one

3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 5450121) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
PubChem CID5450121
Molecular FormulaC21H17ClF3NO3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC Name3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12
InChIInChI=1S/C21H17ClF3NO3/c22-13-5-3-4-12(10-13)17-18(28)14-6-7-16(27)15(11-26-8-1-2-9-26)19(14)29-20(17)21(23,24)25/h3-7,10,27H,1-2,8-9,11H2
InChIKeyBYKFHSCEKSFEKX-UHFFFAOYSA-N
XLogP5.43
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane
CID 51064376
7-hydroxy-3-naphthalen-1-yl-8-(piperidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5350590
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449404
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
8-(diethylaminomethyl)-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 5450023
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793
7-hydroxy-3-methyl-2-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361797
(1S,9R)-11-[[3-(4-bromophenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399223
3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5450018

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one (CID 5450121) is 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)oc2c(CN3CCCC3)c(O)ccc12.
What is the InChIKey of 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is BYKFHSCEKSFEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c22-13-5-3-4-12(10-13)17-18(28)14-6-7-16(27)15(11-26-8-1-2-9-26)19(14)29-20(17)21(23,24)25/h3-7,10,27H,1-2,8-9,11H2.
What are the key properties of 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 423.82 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5450121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).