7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H29BrClNO5 — CID 18855172

IUPAC7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1OCCC(C)C
InChIInChI=1S/C31H29BrClNO5/c1-5-37-26-14-19(7-10-25(26)38-13-12-17(2)3)28-27-29(35)22-15-20(32)8-11-24(22)39-30(27)31(36)34(28)21-9-6-18(4)23(33)16-21/h6-11,14-17,28H,5,12-13H2,1-4H3
InChIKeyRVQNPYXERRWBQO-UHFFFAOYSA-N
MW610.93 g/mol
LogP8.09
Rot. Bonds8

About 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855172) has the molecular formula C31H29BrClNO5 and a molecular weight of 610.93 g/mol. Its IUPAC name is 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18855172
Molecular FormulaC31H29BrClNO5
Molecular Weight610.93 g/mol
Exact Mass609.09
IUPAC Name7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1OCCC(C)C
InChIInChI=1S/C31H29BrClNO5/c1-5-37-26-14-19(7-10-25(26)38-13-12-17(2)3)28-27-29(35)22-15-20(32)8-11-24(22)39-30(27)31(36)34(28)21-9-6-18(4)23(33)16-21/h6-11,14-17,28H,5,12-13H2,1-4H3
InChIKeyRVQNPYXERRWBQO-UHFFFAOYSA-N
XLogP8.09
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854760
7-bromo-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855174
2-(3-chloro-4-methoxyphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858177
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855137
2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856183
7-bromo-2-(3-chlorophenyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854755
2-(3-chloro-4-methylphenyl)-1-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857532
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856179
7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855101
7-bromo-1-(4-bromophenyl)-2-(3-chloro-4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854453
7-bromo-2-(4-ethoxyphenyl)-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855080
7-bromo-2-(3-chlorophenyl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855150

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855172) is 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1OCCC(C)C.
What is the InChIKey of 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RVQNPYXERRWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClNO5/c1-5-37-26-14-19(7-10-25(26)38-13-12-17(2)3)28-27-29(35)22-15-20(32)8-11-24(22)39-30(27)31(36)34(28)21-9-6-18(4)23(33)16-21/h6-11,14-17,28H,5,12-13H2,1-4H3.
What are the key properties of 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 610.93 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-chloro-4-methylphenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).