1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H12BrClN2O4 — CID 3927226

IUPAC1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)no1
InChIInChI=1S/C21H12BrClN2O4/c1-10-8-16(24-29-10)25-18(11-2-4-12(22)5-3-11)17-19(26)14-9-13(23)6-7-15(14)28-20(17)21(25)27/h2-9,18H,1H3
InChIKeyWTWYHICZNQMYQU-UHFFFAOYSA-N
MW471.69 g/mol
LogP5.26
Rot. Bonds2

About 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3927226) has the molecular formula C21H12BrClN2O4 and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3927226
Molecular FormulaC21H12BrClN2O4
Molecular Weight471.69 g/mol
Exact Mass469.97
IUPAC Name1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)no1
InChIInChI=1S/C21H12BrClN2O4/c1-10-8-16(24-29-10)25-18(11-2-4-12(22)5-3-11)17-19(26)14-9-13(23)6-7-15(14)28-20(17)21(25)27/h2-9,18H,1H3
InChIKeyWTWYHICZNQMYQU-UHFFFAOYSA-N
XLogP5.26
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540
(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2012883
7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
7-bromo-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4902958
(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075343
(1S)-7-chloro-1-(2-fluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40653248
(1S)-1-(3-chlorophenyl)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143651
(1S)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7598668
(1R)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1-(2,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075884
2-(4-bromophenyl)-7-chloro-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853487
(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008516
(1R)-1-(3-chlorophenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41091724

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3927226) is 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Br)cc2)no1.
What is the InChIKey of 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WTWYHICZNQMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN2O4/c1-10-8-16(24-29-10)25-18(11-2-4-12(22)5-3-11)17-19(26)14-9-13(23)6-7-15(14)28-20(17)21(25)27/h2-9,18H,1H3.
What are the key properties of 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 471.69 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3927226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).