4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene

C34H42F2O5S — CID 142967239

IUPAC4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
SMILESC=COC(C)c1cccc(C)c1.CC.CC.CC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H16F2O4S.C11H14O.2C2H6/c1-19(20,21)16-11-18(22)25-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,23)24;1-4-12-10(3)11-7-5-6-9(2)8-11;2*1-2/h3-8,10-11H,9H2,1-2H3;4-8,10H,1H2,2-3H3;2*1-2H3
InChIKeyFKCOQZMNOVYYJM-UHFFFAOYSA-N
MW600.77 g/mol
LogP9.17
Rot. Bonds7

About 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene

4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene (PubChem CID 142967239) has the molecular formula C34H42F2O5S and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
PubChem CID142967239
Molecular FormulaC34H42F2O5S
Molecular Weight600.77 g/mol
Exact Mass600.27
IUPAC Name4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
SMILESC=COC(C)c1cccc(C)c1.CC.CC.CC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H16F2O4S.C11H14O.2C2H6/c1-19(20,21)16-11-18(22)25-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,23)24;1-4-12-10(3)11-7-5-6-9(2)8-11;2*1-2/h3-8,10-11H,9H2,1-2H3;4-8,10H,1H2,2-3H3;2*1-2H3
InChIKeyFKCOQZMNOVYYJM-UHFFFAOYSA-N
XLogP9.17
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 142967304
N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
CID 162580207
N-(2-cyanoethyl)-N-methyl-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11178445
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
6-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]methyl]-4-(trifluoromethyl)chromen-2-one
CID 10368556
1-(3-methylphenyl)ethyl formate
CID 118679969
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
N-(cyclopropylmethyl)-1-(3-methylphenyl)-1-(4-methylsulfonylphenyl)methanamine
CID 144916353
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
CID 59667829
ethane;3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine
CID 156724875

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene?
The IUPAC name of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene (CID 142967239) is 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene.
What is the SMILES notation for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene?
The canonical SMILES for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene is C=COC(C)c1cccc(C)c1.CC.CC.CC(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene?
The InChIKey is FKCOQZMNOVYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S.C11H14O.2C2H6/c1-19(20,21)16-11-18(22)25-17-8-5-13(10-15(16)17)9-12-3-6-14(7-4-12)26(2,23)24;1-4-12-10(3)11-7-5-6-9(2)8-11;2*1-2/h3-8,10-11H,9H2,1-2H3;4-8,10H,1H2,2-3H3;2*1-2H3.
What are the key properties of 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene?
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene has a molecular weight of 600.77 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene is sourced from PubChem (CID 142967239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).