7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H21BrFNO4 — CID 18854704

IUPAC7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21BrFNO4/c1-2-3-14-33-20-11-4-16(5-12-20)24-23-25(31)21-15-17(28)6-13-22(21)34-26(23)27(32)30(24)19-9-7-18(29)8-10-19/h4-13,15,24H,2-3,14H2,1H3
InChIKeyKLBRFOGDHDHSFS-UHFFFAOYSA-N
MW522.37 g/mol
LogP6.62
Rot. Bonds6

About 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18854704) has the molecular formula C27H21BrFNO4 and a molecular weight of 522.37 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18854704
Molecular FormulaC27H21BrFNO4
Molecular Weight522.37 g/mol
Exact Mass521.06
IUPAC Name7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H21BrFNO4/c1-2-3-14-33-20-11-4-16(5-12-20)24-23-25(31)21-15-17(28)6-13-22(21)34-26(23)27(32)30(24)19-9-7-18(29)8-10-19/h4-13,15,24H,2-3,14H2,1H3
InChIKeyKLBRFOGDHDHSFS-UHFFFAOYSA-N
XLogP6.62
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.37
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-(4-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855458
2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858187
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810589
7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854966
7-bromo-2-(4-ethoxyphenyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854307
7-bromo-1-(4-butoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708781
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810547
ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855826
1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855713
2-(3,4-dimethylphenyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855688
1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820787
7-bromo-1-(4-hexoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708808

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18854704) is 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KLBRFOGDHDHSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFNO4/c1-2-3-14-33-20-11-4-16(5-12-20)24-23-25(31)21-15-17(28)6-13-22(21)34-26(23)27(32)30(24)19-9-7-18(29)8-10-19/h4-13,15,24H,2-3,14H2,1H3.
What are the key properties of 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 522.37 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18854704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).