2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H22BrNO5 — CID 18852741

IUPAC2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C28H22BrNO5/c1-3-15-34-22-14-9-17(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)19-12-10-18(29)11-13-19/h3,5-14,16,25H,1,4,15H2,2H3
InChIKeyWLUZCVQMCRJTOL-UHFFFAOYSA-N
MW532.39 g/mol
LogP6.27
Rot. Bonds7

About 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18852741) has the molecular formula C28H22BrNO5 and a molecular weight of 532.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18852741
Molecular FormulaC28H22BrNO5
Molecular Weight532.39 g/mol
Exact Mass531.07
IUPAC Name2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1OCC
InChIInChI=1S/C28H22BrNO5/c1-3-15-34-22-14-9-17(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)19-12-10-18(29)11-13-19/h3,5-14,16,25H,1,4,15H2,2H3
InChIKeyWLUZCVQMCRJTOL-UHFFFAOYSA-N
XLogP6.27
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871975
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853734
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503119
7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855101
7-bromo-2-(4-bromophenyl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855111
1-(4-ethoxy-3-methoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852168
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871
7-bromo-1-(3,4-diethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855056
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852810
2-(3-bromophenyl)-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852267
2-(4-acetylphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857108
2-(4-bromophenyl)-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853167

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18852741) is 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1OCC.
What is the InChIKey of 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WLUZCVQMCRJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO5/c1-3-15-34-22-14-9-17(16-23(22)33-4-2)25-24-26(31)20-7-5-6-8-21(20)35-27(24)28(32)30(25)19-12-10-18(29)11-13-19/h3,5-14,16,25H,1,4,15H2,2H3.
What are the key properties of 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 532.39 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18852741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).