4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one

C36H33BrO4S2 — CID 142831685

IUPAC4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one
SMILESC=C/C(C)=C(C)\C=C(/C)Sc1c(C)c(/C=C\C=C/C)oc(=O)c1Cc1c(Sc2ccc(Br)cc2)c2ccccc2oc1=O
InChIInChI=1S/C36H33BrO4S2/c1-7-9-10-14-31-25(6)33(42-24(5)20-23(4)22(3)8-2)29(35(38)40-31)21-30-34(43-27-18-16-26(37)17-19-27)28-13-11-12-15-32(28)41-36(30)39/h7-20H,2,21H2,1,3-6H3/b9-7-,14-10-,23-22-,24-20+
InChIKeyZJROJRQZISURNN-PPJDRVEUSA-N
MW673.69 g/mol
LogP10.67
Rot. Bonds10

About 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one

4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one (PubChem CID 142831685) has the molecular formula C36H33BrO4S2 and a molecular weight of 673.69 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one
PubChem CID142831685
Molecular FormulaC36H33BrO4S2
Molecular Weight673.69 g/mol
Exact Mass672.10
IUPAC Name4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one
SMILESC=C/C(C)=C(C)\C=C(/C)Sc1c(C)c(/C=C\C=C/C)oc(=O)c1Cc1c(Sc2ccc(Br)cc2)c2ccccc2oc1=O
InChIInChI=1S/C36H33BrO4S2/c1-7-9-10-14-31-25(6)33(42-24(5)20-23(4)22(3)8-2)29(35(38)40-31)21-30-34(43-27-18-16-26(37)17-19-27)28-13-11-12-15-32(28)41-36(30)39/h7-20H,2,21H2,1,3-6H3/b9-7-,14-10-,23-22-,24-20+
InChIKeyZJROJRQZISURNN-PPJDRVEUSA-N
XLogP10.67
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 510.67
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 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one (CID 142831685) is 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one is C=C/C(C)=C(C)\C=C(/C)Sc1c(C)c(/C=C\C=C/C)oc(=O)c1Cc1c(Sc2ccc(Br)cc2)c2ccccc2oc1=O.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one?
The InChIKey is ZJROJRQZISURNN-PPJDRVEUSA-N. The full InChI is InChI=1S/C36H33BrO4S2/c1-7-9-10-14-31-25(6)33(42-24(5)20-23(4)22(3)8-2)29(35(38)40-31)21-30-34(43-27-18-16-26(37)17-19-27)28-13-11-12-15-32(28)41-36(30)39/h7-20H,2,21H2,1,3-6H3/b9-7-,14-10-,23-22-,24-20+.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one?
4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one has a molecular weight of 673.69 g/mol, XLogP of 10.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 142831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).