(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol

C24H19ClFNO5S — CID 71204860

IUPAC(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(S(=O)c3cccc(F)c3)cc2[C@@H](Oc2noc3cc(Cl)ccc23)[C@@H]1O
InChIInChI=1S/C24H19ClFNO5S/c1-24(2)22(28)21(30-23-17-8-6-13(25)10-20(17)32-27-23)18-12-16(7-9-19(18)31-24)33(29)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+,33?/m1/s1
InChIKeyISZQXZARWALKCF-GAOAWSBWSA-N
MW487.94 g/mol
LogP5.44
Rot. Bonds4

About (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 71204860) has the molecular formula C24H19ClFNO5S and a molecular weight of 487.94 g/mol. Its IUPAC name is (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID71204860
Molecular FormulaC24H19ClFNO5S
Molecular Weight487.94 g/mol
Exact Mass487.07
IUPAC Name(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc(S(=O)c3cccc(F)c3)cc2[C@@H](Oc2noc3cc(Cl)ccc23)[C@@H]1O
InChIInChI=1S/C24H19ClFNO5S/c1-24(2)22(28)21(30-23-17-8-6-13(25)10-20(17)32-27-23)18-12-16(7-9-19(18)31-24)33(29)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+,33?/m1/s1
InChIKeyISZQXZARWALKCF-GAOAWSBWSA-N
XLogP5.44
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]-N,N-diethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 59514752
6-[[6-(3-hydroxyphenyl)sulfinyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
CID 143172946
(6-chloro-1,2-benzoxazol-3-yl) N,N-dimethylcarbamate
CID 2726311
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
(3S,4R)-4-[6-(4-chlorophenyl)pyridazin-3-yl]oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70835207
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
CID 18645527
1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
CID 53496008
3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803482
(3S,4R)-4-[[4-[(2-chlorophenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 70214056
(3S,4R)-4-[(4-benzyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 15231579
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
CID 15743518

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 71204860) is (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccc(S(=O)c3cccc(F)c3)cc2[C@@H](Oc2noc3cc(Cl)ccc23)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is ISZQXZARWALKCF-GAOAWSBWSA-N. The full InChI is InChI=1S/C24H19ClFNO5S/c1-24(2)22(28)21(30-23-17-8-6-13(25)10-20(17)32-27-23)18-12-16(7-9-19(18)31-24)33(29)15-5-3-4-14(26)11-15/h3-12,21-22,28H,1-2H3/t21-,22+,33?/m1/s1.
What are the key properties of (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 487.94 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(6-chloro-1,2-benzoxazol-3-yl)oxy]-6-(3-fluorophenyl)sulfinyl-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 71204860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).