(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one

C22H12ClF3O4 — CID 126418948

IUPAC(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C22H12ClF3O4/c23-12-3-1-10(2-4-12)21(28)13-5-6-17-19(22(13)29)14(9-18(27)30-17)11-7-15(24)20(26)16(25)8-11/h1-8,14,29H,9H2/t14-/m0/s1
InChIKeyMUACLNYDJVTGNH-AWEZNQCLSA-N
MW432.78 g/mol
LogP5.13
Rot. Bonds3

About (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one

(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one (PubChem CID 126418948) has the molecular formula C22H12ClF3O4 and a molecular weight of 432.78 g/mol. Its IUPAC name is (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
PubChem CID126418948
Molecular FormulaC22H12ClF3O4
Molecular Weight432.78 g/mol
Exact Mass432.04
IUPAC Name(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C22H12ClF3O4/c23-12-3-1-10(2-4-12)21(28)13-5-6-17-19(22(13)29)14(9-18(27)30-17)11-7-15(24)20(26)16(25)8-11/h1-8,14,29H,9H2/t14-/m0/s1
InChIKeyMUACLNYDJVTGNH-AWEZNQCLSA-N
XLogP5.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.78
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-(4-methylsulfanylphenyl)-3,4-dihydrochromen-2-one
CID 125122081
(4S)-6-(4-chlorobenzoyl)-4-(3,4-dimethoxyphenyl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 125122556
methyl 4-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]benzoate
CID 125122172
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
CID 125124023
2-[5-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-2-methoxyphenoxy]acetamide
CID 125122654
3-[(4S)-6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-methylquinolin-2-one
CID 125122090
(4R)-6-benzoyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 124880025
10-[6-(4-chlorobenzoyl)-5-hydroxy-2-oxo-3,4-dihydrochromen-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 122170190
(4R)-6-acetyl-5-hydroxy-4-phenyl-3,4-dihydrochromen-2-one
CID 99991049
(4S)-6-acetyl-5-hydroxy-4-(4-propan-2-yloxyphenyl)-3,4-dihydrochromen-2-one
CID 99990961
(4R)-6-acetyl-5-hydroxy-4-quinolin-6-yl-3,4-dihydrochromen-2-one
CID 99991768
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one (CID 126418948) is (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one is O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1.
What is the InChIKey of (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one?
The InChIKey is MUACLNYDJVTGNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H12ClF3O4/c23-12-3-1-10(2-4-12)21(28)13-5-6-17-19(22(13)29)14(9-18(27)30-17)11-7-15(24)20(26)16(25)8-11/h1-8,14,29H,9H2/t14-/m0/s1.
What are the key properties of (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one?
(4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one has a molecular weight of 432.78 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(4-chlorobenzoyl)-5-hydroxy-4-(3,4,5-trifluorophenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 126418948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).