2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H22FNO6 — CID 3611906

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H22FNO6/c1-2-11-33-19-7-4-17(5-8-19)25-24-26(31)20-13-18(29)6-10-21(20)36-27(24)28(32)30(25)14-16-3-9-22-23(12-16)35-15-34-22/h3-10,12-13,25H,2,11,14-15H2,1H3
InChIKeyIVTVPNLCGPMOJL-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.20
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3611906) has the molecular formula C28H22FNO6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3611906
Molecular FormulaC28H22FNO6
Molecular Weight487.48 g/mol
Exact Mass487.14
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H22FNO6/c1-2-11-33-19-7-4-17(5-8-19)25-24-26(31)20-13-18(29)6-10-21(20)36-27(24)28(32)30(25)14-16-3-9-22-23(12-16)35-15-34-22/h3-10,12-13,25H,2,11,14-15H2,1H3
InChIKeyIVTVPNLCGPMOJL-UHFFFAOYSA-N
XLogP5.20
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144166
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810304
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264615
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810547
7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810429
7-methyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809806
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40851361
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960037
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810589
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213994

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3611906) is 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IVTVPNLCGPMOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO6/c1-2-11-33-19-7-4-17(5-8-19)25-24-26(31)20-13-18(29)6-10-21(20)36-27(24)28(32)30(25)14-16-3-9-22-23(12-16)35-15-34-22/h3-10,12-13,25H,2,11,14-15H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).