7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C23H22BrNO5 — CID 19130607

IUPAC7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OCC
InChIInChI=1S/C23H22BrNO5/c1-3-5-10-29-17-8-6-13(11-18(17)28-4-2)20-19-21(26)15-12-14(24)7-9-16(15)30-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyWISCREUAWFXLCI-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.97
Rot. Bonds7

About 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130607) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130607
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC Name7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OCC
InChIInChI=1S/C23H22BrNO5/c1-3-5-10-29-17-8-6-13(11-18(17)28-4-2)20-19-21(26)15-12-14(24)7-9-16(15)30-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27)
InChIKeyWISCREUAWFXLCI-UHFFFAOYSA-N
XLogP4.97
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130488
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879748
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130613
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130508
1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130661
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
1-(4-butoxyphenyl)-7-fluoro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130534
7-bromo-1-(3-ethoxy-4-pentoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709384
1-(4-butoxy-3-methoxyphenyl)-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130848
7-bromo-2-(4-ethoxyphenyl)-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855080
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855137

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130607) is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2NC(=O)c3oc4ccc(Br)cc4c(=O)c32)cc1OCC.
What is the InChIKey of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WISCREUAWFXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-3-5-10-29-17-8-6-13(11-18(17)28-4-2)20-19-21(26)15-12-14(24)7-9-16(15)30-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27).
What are the key properties of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 472.34 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).