7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C21H16BrNO5 — CID 19130613

IUPAC7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OC
InChIInChI=1S/C21H16BrNO5/c1-3-8-27-15-6-4-11(9-16(15)26-2)18-17-19(24)13-10-12(22)5-7-14(13)28-20(17)21(25)23-18/h3-7,9-10,18H,1,8H2,2H3,(H,23,25)
InChIKeyZVBOFMVDOCXAGY-UHFFFAOYSA-N
MW442.27 g/mol
LogP3.96
Rot. Bonds5

About 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130613) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130613
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OC
InChIInChI=1S/C21H16BrNO5/c1-3-8-27-15-6-4-11(9-16(15)26-2)18-17-19(24)13-10-12(22)5-7-14(13)28-20(17)21(25)23-18/h3-7,9-10,18H,1,8H2,2H3,(H,23,25)
InChIKeyZVBOFMVDOCXAGY-UHFFFAOYSA-N
XLogP3.96
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-prop-2-enoxyphenyl)-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130873
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879753
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130607
7-bromo-1-(3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130582
1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130488
(1R)-1-(3,4-dimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2033311
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130537
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130513
1-(3-methoxy-4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130376
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855241
1-(3-ethoxy-4-prop-2-enoxyphenyl)-6,8-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130918
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130613) is 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OC.
What is the InChIKey of 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZVBOFMVDOCXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-3-8-27-15-6-4-11(9-16(15)26-2)18-17-19(24)13-10-12(22)5-7-14(13)28-20(17)21(25)23-18/h3-7,9-10,18H,1,8H2,2H3,(H,23,25).
What are the key properties of 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 442.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).