butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C29H24BrNO5S — CID 18855275

IUPACbutyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H24BrNO5S/c1-3-4-15-35-29(34)18-5-10-20(11-6-18)31-25(17-7-12-21(37-2)13-8-17)24-26(32)22-16-19(30)9-14-23(22)36-27(24)28(31)33/h5-14,16,25H,3-4,15H2,1-2H3
InChIKeyWQXMNVCWQNWTEJ-UHFFFAOYSA-N
MW578.48 g/mol
LogP6.98
Rot. Bonds7

About butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18855275) has the molecular formula C29H24BrNO5S and a molecular weight of 578.48 g/mol. Its IUPAC name is butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18855275
Molecular FormulaC29H24BrNO5S
Molecular Weight578.48 g/mol
Exact Mass577.06
IUPAC Namebutyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H24BrNO5S/c1-3-4-15-35-29(34)18-5-10-20(11-6-18)31-25(17-7-12-21(37-2)13-8-17)24-26(32)22-16-19(30)9-14-23(22)36-27(24)28(31)33/h5-14,16,25H,3-4,15H2,1-2H3
InChIKeyWQXMNVCWQNWTEJ-UHFFFAOYSA-N
XLogP6.98
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.48
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855286
butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18854304
butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856457
butyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854610
butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854358
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
butyl 4-[7-bromo-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855293
butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853328
butyl 4-[7-chloro-1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853151
butyl 4-[1-(3-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856386
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854704
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886

Frequently Asked Questions

What is the IUPAC name of butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18855275) is butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1.
What is the InChIKey of butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is WQXMNVCWQNWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO5S/c1-3-4-15-35-29(34)18-5-10-20(11-6-18)31-25(17-7-12-21(37-2)13-8-17)24-26(32)22-16-19(30)9-14-23(22)36-27(24)28(31)33/h5-14,16,25H,3-4,15H2,1-2H3.
What are the key properties of butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 578.48 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18855275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).