7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C22H20BrNO4 — CID 19130602

IUPAC7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)c1
InChIInChI=1S/C22H20BrNO4/c1-12(2)8-9-27-15-5-3-4-13(10-15)19-18-20(25)16-11-14(23)6-7-17(16)28-21(18)22(26)24-19/h3-7,10-12,19H,8-9H2,1-2H3,(H,24,26)
InChIKeyUBJNOZIIHZXTOZ-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.81
Rot. Bonds5

About 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130602) has the molecular formula C22H20BrNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130602
Molecular FormulaC22H20BrNO4
Molecular Weight442.31 g/mol
Exact Mass441.06
IUPAC Name7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)c1
InChIInChI=1S/C22H20BrNO4/c1-12(2)8-9-27-15-5-3-4-13(10-15)19-18-20(25)16-11-14(23)6-7-17(16)28-21(18)22(26)24-19/h3-7,10-12,19H,8-9H2,1-2H3,(H,24,26)
InChIKeyUBJNOZIIHZXTOZ-UHFFFAOYSA-N
XLogP4.81
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-1-(3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130582
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130706
7-bromo-2-(3-bromophenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855049
7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855053
7-bromo-1-[3-(3-methylbutoxy)phenyl]-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706972
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130537
7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855047
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130607
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130508
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130661
2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853693
1-(3-bromophenyl)-6,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130725

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130602) is 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)c1.
What is the InChIKey of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UBJNOZIIHZXTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO4/c1-12(2)8-9-27-15-5-3-4-13(10-15)19-18-20(25)16-11-14(23)6-7-17(16)28-21(18)22(26)24-19/h3-7,10-12,19H,8-9H2,1-2H3,(H,24,26).
What are the key properties of 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 442.31 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).