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

C32H20Cl2F2O4S2 — CID 10461812

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

3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one (PubChem CID 10461812) has the molecular formula C32H20Cl2F2O4S2 and a molecular weight of 641.54 g/mol. Its IUPAC name is 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one.

Molecular Properties

• Compound Name: 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one
• PubChem CID: 10461812
• Molecular Formula: C32H20Cl2F2O4S2
• Molecular Weight: 641.54 g/mol
• Exact Mass: 640.01
• IUPAC Name: 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one
• SMILES: C=C/C=C(Sc1c(Cc2c(Sc3ccc(F)cc3Cl)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(Cl)=C/CF
• InChI: InChI=1S/C32H20Cl2F2O4S2/c1-2-7-27(23(33)14-15-35)41-29-19-8-3-5-10-25(19)39-31(37)21(29)17-22-30(42-28-13-12-18(36)16-24(28)34)20-9-4-6-11-26(20)40-32(22)38/h2-14,16H,1,15,17H2/b23-14+,27-7+
• InChIKey: SGALARRSSBJNEV-YQQVDQSJSA-N
• XLogP: 9.69
• TPSA: 60.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.54
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one?

The IUPAC name of 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one (CID 10461812) is 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one.

What is the SMILES notation for 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one?

The canonical SMILES for 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one is C=C/C=C(Sc1c(Cc2c(Sc3ccc(F)cc3Cl)c3ccccc3oc2=O)c(=O)oc2ccccc12)\C(Cl)=C/CF.

What is the InChIKey of 3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one?

The InChIKey is SGALARRSSBJNEV-YQQVDQSJSA-N. The full InChI is InChI=1S/C32H20Cl2F2O4S2/c1-2-7-27(23(33)14-15-35)41-29-19-8-3-5-10-25(19)39-31(37)21(29)17-22-30(42-28-13-12-18(36)16-24(28)34)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-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one?

3-[[4-[(3E,5E)-5-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one has a molecular weight of 641.54 g/mol, XLogP of 9.69, 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-chloro-7-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-chloro-4-fluorophenyl)sulfanylchromen-2-one is sourced from PubChem (CID 10461812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).