4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C33H23BrO4S2 — CID 20633774

IUPAC4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(Sc2c(Cc3c(Sc4ccc(Br)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1C
InChIInChI=1S/C33H23BrO4S2/c1-19-11-14-23(17-20(19)2)40-31-25-8-4-6-10-29(25)38-33(36)27(31)18-26-30(39-22-15-12-21(34)13-16-22)24-7-3-5-9-28(24)37-32(26)35/h3-17H,18H2,1-2H3
InChIKeyQMAOWFSLFSPQGP-UHFFFAOYSA-N
MW627.58 g/mol
LogP9.17
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 20633774) has the molecular formula C33H23BrO4S2 and a molecular weight of 627.58 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID20633774
Molecular FormulaC33H23BrO4S2
Molecular Weight627.58 g/mol
Exact Mass626.02
IUPAC Name4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCc1ccc(Sc2c(Cc3c(Sc4ccc(Br)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1C
InChIInChI=1S/C33H23BrO4S2/c1-19-11-14-23(17-20(19)2)40-31-25-8-4-6-10-29(25)38-33(36)27(31)18-26-30(39-22-15-12-21(34)13-16-22)24-7-3-5-9-28(24)37-32(26)35/h3-17H,18H2,1-2H3
InChIKeyQMAOWFSLFSPQGP-UHFFFAOYSA-N
XLogP9.17
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one
CID 10484001
4-(2,5-Dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 11203966
4-(4-Bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633781
3,3'-Methylenebis[4-tosylcoumarin]
CID 22743464
4-(4-Bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one
CID 58763444
[2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate
CID 142831672
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
4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one
CID 143080756
3-(4-Bromophenyl)sulfonylchromen-2-one;3-(4-tert-butylphenyl)sulfonylchromen-2-one;3-(3,4-dimethylphenyl)sulfonylchromen-2-one;3-(4-methoxyphenyl)sulfonylchromen-2-one;3-(4-methylphenyl)sulfonylchromen-2-one
CID 160036885
3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one
CID 10098688
4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 10099438
4-(4-Tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 10326697

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 20633774) is 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is Cc1ccc(Sc2c(Cc3c(Sc4ccc(Br)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1C.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is QMAOWFSLFSPQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrO4S2/c1-19-11-14-23(17-20(19)2)40-31-25-8-4-6-10-29(25)38-33(36)27(31)18-26-30(39-22-15-12-21(34)13-16-22)24-7-3-5-9-28(24)37-32(26)35/h3-17H,18H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 627.58 g/mol, XLogP of 9.17, 6 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-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 20633774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).