2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H21BrFNO5 — CID 18855805

IUPAC2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H21BrFNO5/c1-37-26-14-19(10-12-25(26)38-17-18-6-3-2-4-7-18)28-27-29(35)23-16-21(33)11-13-24(23)39-30(27)31(36)34(28)22-9-5-8-20(32)15-22/h2-16,28H,17H2,1H3
InChIKeyNJKASOQRFWPNID-UHFFFAOYSA-N
MW586.41 g/mol
LogP7.03
Rot. Bonds6

About 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855805) has the molecular formula C31H21BrFNO5 and a molecular weight of 586.41 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18855805
Molecular FormulaC31H21BrFNO5
Molecular Weight586.41 g/mol
Exact Mass585.06
IUPAC Name2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H21BrFNO5/c1-37-26-14-19(10-12-25(26)38-17-18-6-3-2-4-7-18)28-27-29(35)23-16-21(33)11-13-24(23)39-30(27)31(36)34(28)22-9-5-8-20(32)15-22/h2-16,28H,17H2,1H3
InChIKeyNJKASOQRFWPNID-UHFFFAOYSA-N
XLogP7.03
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.41
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857802
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707069
2-(3-chlorophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852440
7-fluoro-2-(3-methoxyphenyl)-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856025
7-bromo-2-(3-chlorophenyl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855114
2-(3-bromophenyl)-7-fluoro-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855427
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855791
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-(4-bromophenyl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855111
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810334
2-(3-chlorophenyl)-7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856302
7-chloro-2-(3,4-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853435

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855805) is 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NJKASOQRFWPNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrFNO5/c1-37-26-14-19(10-12-25(26)38-17-18-6-3-2-4-7-18)28-27-29(35)23-16-21(33)11-13-24(23)39-30(27)31(36)34(28)22-9-5-8-20(32)15-22/h2-16,28H,17H2,1H3.
What are the key properties of 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 586.41 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).