3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one

C32H22F2O4S2 — CID 11757790

IUPAC3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
SMILESC=C/C=C(Sc1c(Cc2c(Sc3ccccc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/C
InChIInChI=1S/C32H22F2O4S2/c1-3-11-27(23(33)4-2)39-29-19-12-5-8-15-25(19)37-31(35)21(29)18-22-30(40-28-17-10-7-14-24(28)34)20-13-6-9-16-26(20)38-32(22)36/h3-17H,1,18H2,2H3/b23-4+,27-11+
InChIKeyVVXDWQPPQMPWFX-KMPFRWFZSA-N
MW572.65 g/mol
LogP8.82
Rot. Bonds8

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

3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one (PubChem CID 11757790) has the molecular formula C32H22F2O4S2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
PubChem CID11757790
Molecular FormulaC32H22F2O4S2
Molecular Weight572.65 g/mol
Exact Mass572.09
IUPAC Name3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
SMILESC=C/C=C(Sc1c(Cc2c(Sc3ccccc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/C
InChIInChI=1S/C32H22F2O4S2/c1-3-11-27(23(33)4-2)39-29-19-12-5-8-15-25(19)37-31(35)21(29)18-22-30(40-28-17-10-7-14-24(28)34)20-13-6-9-16-26(20)38-32(22)36/h3-17H,1,18H2,2H3/b23-4+,27-11+
InChIKeyVVXDWQPPQMPWFX-KMPFRWFZSA-N
XLogP8.82
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 58.82
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'}

Analyze 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Bis(4-methylphenyl)-(2-oxochromen-7-yl)sulfanium;trifluoromethanesulfonate
CID 87537061
[Bis(4-methylphenyl)-(2-oxochromen-7-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87537064
(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] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87767434

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one?
The IUPAC name of 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one (CID 11757790) is 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one.
What is the SMILES notation for 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one?
The canonical SMILES for 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one is C=C/C=C(Sc1c(Cc2c(Sc3ccccc3F)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(F)=C/C.
What is the InChIKey of 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one?
The InChIKey is VVXDWQPPQMPWFX-KMPFRWFZSA-N. The full InChI is InChI=1S/C32H22F2O4S2/c1-3-11-27(23(33)4-2)39-29-19-12-5-8-15-25(19)37-31(35)21(29)18-22-30(40-28-17-10-7-14-24(28)34)20-13-6-9-16-26(20)38-32(22)36/h3-17H,1,18H2,2H3/b23-4+,27-11+.
What are the key properties of 3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one?
3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one has a molecular weight of 572.65 g/mol, XLogP of 8.82, 8 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-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one is sourced from PubChem (CID 11757790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).