2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26BrNO4 — CID 18858035

IUPAC2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Br)c2)c1
InChIInChI=1S/C29H26BrNO4/c1-3-4-5-14-34-22-11-6-8-19(16-22)26-25-27(32)23-15-18(2)12-13-24(23)35-28(25)29(33)31(26)21-10-7-9-20(30)17-21/h6-13,15-17,26H,3-5,14H2,1-2H3
InChIKeyBVFXWXKDGRTFKR-UHFFFAOYSA-N
MW532.43 g/mol
LogP7.18
Rot. Bonds7

About 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858035) has the molecular formula C29H26BrNO4 and a molecular weight of 532.43 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18858035
Molecular FormulaC29H26BrNO4
Molecular Weight532.43 g/mol
Exact Mass531.10
IUPAC Name2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Br)c2)c1
InChIInChI=1S/C29H26BrNO4/c1-3-4-5-14-34-22-11-6-8-19(16-22)26-25-27(32)23-15-18(2)12-13-24(23)35-28(25)29(33)31(26)21-10-7-9-20(30)17-21/h6-13,15-17,26H,3-5,14H2,1-2H3
InChIKeyBVFXWXKDGRTFKR-UHFFFAOYSA-N
XLogP7.18
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 57.18
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-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968
7-bromo-2-(3-chlorophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855024
1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857974
2-(3-bromophenyl)-7-chloro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853585
7-methyl-2-(3-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857822
1-(4-hexoxyphenyl)-7-methyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858199
7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854966
7-bromo-2-(3-bromophenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855049
2-(3-bromophenyl)-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857321
1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856983
2-(4-bromophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852669
2-(3-bromophenyl)-1-(3-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856003

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858035) is 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Br)c2)c1.
What is the InChIKey of 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BVFXWXKDGRTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO4/c1-3-4-5-14-34-22-11-6-8-19(16-22)26-25-27(32)23-15-18(2)12-13-24(23)35-28(25)29(33)31(26)21-10-7-9-20(30)17-21/h6-13,15-17,26H,3-5,14H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.43 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).