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

C29H17BrFNO4 — CID 18854578

IUPAC7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1ccc(F)cc1
InChIInChI=1S/C29H17BrFNO4/c30-18-9-14-24-23(16-18)27(33)25-26(17-5-4-8-22(15-17)35-21-6-2-1-3-7-21)32(29(34)28(25)36-24)20-12-10-19(31)11-13-20/h1-16,26H
InChIKeyYBHNKZFUUSAQBJ-UHFFFAOYSA-N
MW542.36 g/mol
LogP7.24
Rot. Bonds4

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

7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18854578) has the molecular formula C29H17BrFNO4 and a molecular weight of 542.36 g/mol. Its IUPAC name is 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18854578
Molecular FormulaC29H17BrFNO4
Molecular Weight542.36 g/mol
Exact Mass541.03
IUPAC Name7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1ccc(F)cc1
InChIInChI=1S/C29H17BrFNO4/c30-18-9-14-24-23(16-18)27(33)25-26(17-5-4-8-22(15-17)35-21-6-2-1-3-7-21)32(29(34)28(25)36-24)20-12-10-19(31)11-13-20/h1-16,26H
InChIKeyYBHNKZFUUSAQBJ-UHFFFAOYSA-N
XLogP7.24
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.36
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Bromo-1-(3-fluorophenyl)-2-(2-hydroxyethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 665547
7-Bromo-1-(2-fluorophenyl)-2-(2-methoxyethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2954455
1-(3-Bromophenyl)-7-fluoro-2-(4-methylbenzyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2958535
7-Bromo-2-(4-fluorobenzyl)-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2960443
7-Bromo-2-(4-fluorobenzyl)-1-(4-hydroxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4223853
7-Bromo-2-(4-fluorobenzyl)-1-(3-hydroxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4450252
2-(4-Fluorobenzyl)-1-(3-phenoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2960039
1-[3-(4-fluorophenoxy)phenyl]-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 166490184
1-(4-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 166490189
2-[(3,5-difluorophenyl)methyl]-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 169589279
2-[(3-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 169589280
2-[(3,4-difluorophenyl)methyl]-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 169589281

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18854578) is 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Br)cc3c(=O)c2C(c2cccc(Oc3ccccc3)c2)N1c1ccc(F)cc1.
What is the InChIKey of 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YBHNKZFUUSAQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrFNO4/c30-18-9-14-24-23(16-18)27(33)25-26(17-5-4-8-22(15-17)35-21-6-2-1-3-7-21)32(29(34)28(25)36-24)20-12-10-19(31)11-13-20/h1-16,26H.
What are the key properties of 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 542.36 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18854578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).