2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H28BrNO4 — CID 18858187

IUPAC2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H28BrNO4/c1-3-4-5-6-17-35-23-14-8-20(9-15-23)27-26-28(33)24-18-19(2)7-16-25(24)36-29(26)30(34)32(27)22-12-10-21(31)11-13-22/h7-16,18,27H,3-6,17H2,1-2H3
InChIKeyWREAWBCPRXAIJN-UHFFFAOYSA-N
MW546.46 g/mol
LogP7.57
Rot. Bonds8

About 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858187) has the molecular formula C30H28BrNO4 and a molecular weight of 546.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18858187
Molecular FormulaC30H28BrNO4
Molecular Weight546.46 g/mol
Exact Mass545.12
IUPAC Name2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H28BrNO4/c1-3-4-5-6-17-35-23-14-8-20(9-15-23)27-26-28(33)24-18-19(2)7-16-25(24)36-29(26)30(34)32(27)22-12-10-21(31)11-13-22/h7-16,18,27H,3-6,17H2,1-2H3
InChIKeyWREAWBCPRXAIJN-UHFFFAOYSA-N
XLogP7.57
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 57.57
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-hexoxyphenyl)-7-methyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858199
7-methyl-2-(3-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857822
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854704
2-(4-bromophenyl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857846
2-(4-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852453
2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853935
1-(4-bromophenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857462
2-(3,4-dimethylphenyl)-7-methyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857686
2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858035
7-methyl-2-(6-methyl-2-pyridinyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3916642
2-(5-chloro-2-pyridinyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819329
7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704977

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858187) is 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WREAWBCPRXAIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrNO4/c1-3-4-5-6-17-35-23-14-8-20(9-15-23)27-26-28(33)24-18-19(2)7-16-25(24)36-29(26)30(34)32(27)22-12-10-21(31)11-13-22/h7-16,18,27H,3-6,17H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 546.46 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).