(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H23NO6 — CID 2144003

IUPAC(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H23NO6/c1-3-32-19-6-4-5-18(13-19)25-24-26(30)20-11-16(2)7-9-21(20)35-27(24)28(31)29(25)14-17-8-10-22-23(12-17)34-15-33-22/h4-13,25H,3,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYOMOEXRBWMHDLZ-VWLOTQADSA-N
MW469.49 g/mol
LogP4.97
Rot. Bonds5

About (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144003) 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-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144003
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H23NO6/c1-3-32-19-6-4-5-18(13-19)25-24-26(30)20-11-16(2)7-9-21(20)35-27(24)28(31)29(25)14-17-8-10-22-23(12-17)34-15-33-22/h4-13,25H,3,14-15H2,1-2H3/t25-/m0/s1
InChIKeyYOMOEXRBWMHDLZ-VWLOTQADSA-N
XLogP4.97
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143995
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
1-(3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809875
(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)-7-fluoro-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264615
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810840
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
2-[(2-chlorophenyl)methyl]-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809877
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2213763
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-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144003) is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YOMOEXRBWMHDLZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23NO6/c1-3-32-19-6-4-5-18(13-19)25-24-26(30)20-11-16(2)7-9-21(20)35-27(24)28(31)29(25)14-17-8-10-22-23(12-17)34-15-33-22/h4-13,25H,3,14-15H2,1-2H3/t25-/m0/s1.
What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 469.49 g/mol, XLogP of 4.97, 5 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-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).