7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H23BrF3NO5 — CID 18854774

IUPAC7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H23BrF3NO5/c1-3-4-12-38-22-10-8-16(13-23(22)37-2)25-24-26(35)20-15-18(30)9-11-21(20)39-27(24)28(36)34(25)19-7-5-6-17(14-19)29(31,32)33/h5-11,13-15,25H,3-4,12H2,1-2H3
InChIKeyLZHUXOMOGCFHIR-UHFFFAOYSA-N
MW602.40 g/mol
LogP7.51
Rot. Bonds7

About 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18854774) has the molecular formula C29H23BrF3NO5 and a molecular weight of 602.40 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18854774
Molecular FormulaC29H23BrF3NO5
Molecular Weight602.40 g/mol
Exact Mass601.07
IUPAC Name7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H23BrF3NO5/c1-3-4-12-38-22-10-8-16(13-23(22)37-2)25-24-26(35)20-15-18(30)9-11-21(20)39-27(24)28(36)34(25)19-7-5-6-17(14-19)29(31,32)33/h5-11,13-15,25H,3-4,12H2,1-2H3
InChIKeyLZHUXOMOGCFHIR-UHFFFAOYSA-N
XLogP7.51
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.40
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855133
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855241
1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858137
2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853426
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2224339
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819716
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855791
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855137
7-bromo-2-(3-chlorophenyl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855150
1-(3,4-diethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858065
7-bromo-2-(3-chlorophenyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854755
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707733

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18854774) is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LZHUXOMOGCFHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF3NO5/c1-3-4-12-38-22-10-8-16(13-23(22)37-2)25-24-26(35)20-15-18(30)9-11-21(20)39-27(24)28(36)34(25)19-7-5-6-17(14-19)29(31,32)33/h5-11,13-15,25H,3-4,12H2,1-2H3.
What are the key properties of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 602.40 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18854774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).