3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one

C32H20F4O4S2 — CID 10371504

IUPAC3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
SMILESC=C/C=C(Sc1c(Cc2c(Sc3ccc(F)cc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/CF
InChIInChI=1S/C32H20F4O4S2/c1-2-7-27(23(35)14-15-33)41-29-19-8-3-5-10-25(19)39-31(37)21(29)17-22-30(42-28-13-12-18(34)16-24(28)36)20-9-4-6-11-26(20)40-32(22)38/h2-14,16H,1,15,17H2/b23-14+,27-7+
InChIKeyHHJSNIGNHHFXKH-YQQVDQSJSA-N
MW608.63 g/mol
LogP8.90
Rot. Bonds9

About 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one

3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one (PubChem CID 10371504) has the molecular formula C32H20F4O4S2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
PubChem CID10371504
Molecular FormulaC32H20F4O4S2
Molecular Weight608.63 g/mol
Exact Mass608.07
IUPAC Name3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
SMILESC=C/C=C(Sc1c(Cc2c(Sc3ccc(F)cc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/CF
InChIInChI=1S/C32H20F4O4S2/c1-2-7-27(23(35)14-15-33)41-29-19-8-3-5-10-25(19)39-31(37)21(29)17-22-30(42-28-13-12-18(34)16-24(28)36)20-9-4-6-11-26(20)40-32(22)38/h2-14,16H,1,15,17H2/b23-14+,27-7+
InChIKeyHHJSNIGNHHFXKH-YQQVDQSJSA-N
XLogP8.90
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-Difluorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013126
6-Fluoro-4-(2-fluorophenyl)sulfanyl-chromen-2-one
CID 3013134
4-[(4-fluorophenyl)sulfanyl]-2H-chromen-2-one
CID 24071044
3-(Benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one
CID 132542986
2,2,3,3,4,4,4-Heptafluorobutanoate;(2-oxochromen-7-yl)-diphenylsulfanium
CID 23054297
6-Fluoro-3-[(6-fluoro-4-hydroxy-2-oxochromen-3-yl)-(4-methylsulfanylphenyl)methyl]-4-hydroxychromen-2-one
CID 59746897
(2-Oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 87537095
[(2-Oxochromen-7-yl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 87537096
(2-Oxochromen-7-yl)-diphenylsulfanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 87537451
[(2-Oxochromen-7-yl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 87537452
[(2-Oxochromen-7-yl)-diphenyl-lambda4-sulfanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87767434
CID 91806063
CID 91806063

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one?
The IUPAC name of 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one (CID 10371504) is 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one.
What is the SMILES notation for 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one?
The canonical SMILES for 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one is C=C/C=C(Sc1c(Cc2c(Sc3ccc(F)cc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/CF.
What is the InChIKey of 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one?
The InChIKey is HHJSNIGNHHFXKH-YQQVDQSJSA-N. The full InChI is InChI=1S/C32H20F4O4S2/c1-2-7-27(23(35)14-15-33)41-29-19-8-3-5-10-25(19)39-31(37)21(29)17-22-30(42-28-13-12-18(34)16-24(28)36)20-9-4-6-11-26(20)40-32(22)38/h2-14,16H,1,15,17H2/b23-14+,27-7+.
What are the key properties of 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one?
3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one has a molecular weight of 608.63 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one is sourced from PubChem (CID 10371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).