7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H23BrClNO3 — CID 18810518

IUPAC7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C28H23BrClNO3/c1-28(2,3)18-10-8-16(9-11-18)24-23-25(32)20-14-19(29)12-13-22(20)34-26(23)27(33)31(24)15-17-6-4-5-7-21(17)30/h4-14,24H,15H2,1-3H3
InChIKeyCTBBROYYYVNQMX-UHFFFAOYSA-N
MW536.85 g/mol
LogP7.25
Rot. Bonds3

About 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810518) has the molecular formula C28H23BrClNO3 and a molecular weight of 536.85 g/mol. Its IUPAC name is 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810518
Molecular FormulaC28H23BrClNO3
Molecular Weight536.85 g/mol
Exact Mass535.05
IUPAC Name7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1
InChIInChI=1S/C28H23BrClNO3/c1-28(2,3)18-10-8-16(9-11-18)24-23-25(32)20-14-19(29)12-13-22(20)34-26(23)27(33)31(24)15-17-6-4-5-7-21(17)30/h4-14,24H,15H2,1-3H3
InChIKeyCTBBROYYYVNQMX-UHFFFAOYSA-N
XLogP7.25
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-1-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810608
7-bromo-2-[(2-chlorophenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810537
7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810590
7-bromo-2-[(2-chlorophenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810614
1-(3-bromophenyl)-7-chloro-2-[(2-chlorophenyl)methyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882594
(1R)-2-[(2-chlorophenyl)methyl]-7-fluoro-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41137997
(1S)-2-[(2-chlorophenyl)methyl]-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143941
7-bromo-2-(4-bromophenyl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854536
2-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809565
2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810283
2-[(2-chlorophenyl)methyl]-1-(3,4-diethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809899
2-[(2-chlorophenyl)methyl]-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810351

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810518) is 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)(C)c1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1.
What is the InChIKey of 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CTBBROYYYVNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClNO3/c1-28(2,3)18-10-8-16(9-11-18)24-23-25(32)20-14-19(29)12-13-22(20)34-26(23)27(33)31(24)15-17-6-4-5-7-21(17)30/h4-14,24H,15H2,1-3H3.
What are the key properties of 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 536.85 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-tert-butylphenyl)-2-[(2-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).