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

C28H23NO6 — CID 2144166

IUPAC(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H23NO6/c1-2-13-32-19-10-8-18(9-11-19)25-24-26(30)20-5-3-4-6-21(20)35-27(24)28(31)29(25)15-17-7-12-22-23(14-17)34-16-33-22/h3-12,14,25H,2,13,15-16H2,1H3/t25-/m0/s1
InChIKeyDXRHABPDXLCECF-VWLOTQADSA-N
MW469.49 g/mol
LogP5.06
Rot. Bonds6

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

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144166) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144166
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H23NO6/c1-2-13-32-19-10-8-18(9-11-19)25-24-26(30)20-5-3-4-6-21(20)35-27(24)28(31)29(25)15-17-7-12-22-23(14-17)34-16-33-22/h3-12,14,25H,2,13,15-16H2,1H3/t25-/m0/s1
InChIKeyDXRHABPDXLCECF-VWLOTQADSA-N
XLogP5.06
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611906
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40851361
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
(1R)-1-(4-butoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213890
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144807
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143972
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144798
7-methyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809806
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143912
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144003
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144166) is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DXRHABPDXLCECF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23NO6/c1-2-13-32-19-10-8-18(9-11-19)25-24-26(30)20-5-3-4-6-21(20)35-27(24)28(31)29(25)15-17-7-12-22-23(14-17)34-16-33-22/h3-12,14,25H,2,13,15-16H2,1H3/t25-/m0/s1.
What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 469.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).