1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one

C23H21BrN2O3 — CID 155343114

IUPAC1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one
SMILESCCCCn1c(O)c2c(c1-c1ccccc1OC)C(=O)N=C2c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O3/c1-3-4-13-26-21(16-7-5-6-8-17(16)29-2)19-18(23(26)28)20(25-22(19)27)14-9-11-15(24)12-10-14/h5-12,28H,3-4,13H2,1-2H3
InChIKeySSWZGMQRFUGQCP-UHFFFAOYSA-N
MW453.34 g/mol
LogP5.42
Rot. Bonds6

About 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one

1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one (PubChem CID 155343114) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one
PubChem CID155343114
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Name1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one
SMILESCCCCn1c(O)c2c(c1-c1ccccc1OC)C(=O)N=C2c1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O3/c1-3-4-13-26-21(16-7-5-6-8-17(16)29-2)19-18(23(26)28)20(25-22(19)27)14-9-11-15(24)12-10-14/h5-12,28H,3-4,13H2,1-2H3
InChIKeySSWZGMQRFUGQCP-UHFFFAOYSA-N
XLogP5.42
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one (CID 155343114) is 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one is CCCCn1c(O)c2c(c1-c1ccccc1OC)C(=O)N=C2c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is SSWZGMQRFUGQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-3-4-13-26-21(16-7-5-6-8-17(16)29-2)19-18(23(26)28)20(25-22(19)27)14-9-11-15(24)12-10-14/h5-12,28H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one?
1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 453.34 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-butyl-6-hydroxy-4-(2-methoxyphenyl)pyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 155343114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).