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

C29H23NO6 — CID 2143995

IUPAC(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H23NO6/c1-3-11-33-20-6-4-5-19(14-20)26-25-27(31)21-12-17(2)7-9-22(21)36-28(25)29(32)30(26)15-18-8-10-23-24(13-18)35-16-34-23/h3-10,12-14,26H,1,11,15-16H2,2H3/t26-/m0/s1
InChIKeyHRGYJYPLHGQFSJ-SANMLTNESA-N
MW481.50 g/mol
LogP5.14
Rot. Bonds6

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

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2143995) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2143995
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H23NO6/c1-3-11-33-20-6-4-5-19(14-20)26-25-27(31)21-12-17(2)7-9-22(21)36-28(25)29(32)30(26)15-18-8-10-23-24(13-18)35-16-34-23/h3-10,12-14,26H,1,11,15-16H2,2H3/t26-/m0/s1
InChIKeyHRGYJYPLHGQFSJ-SANMLTNESA-N
XLogP5.14
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
(1S)-7-methyl-1-(3-prop-2-enoxyphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387551
(1S)-2-(2-hydroxyethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27317060
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)-7-fluoro-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264615
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810840
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40851361
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144807
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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=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)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HRGYJYPLHGQFSJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H23NO6/c1-3-11-33-20-6-4-5-19(14-20)26-25-27(31)21-12-17(2)7-9-22(21)36-28(25)29(32)30(26)15-18-8-10-23-24(13-18)35-16-34-23/h3-10,12-14,26H,1,11,15-16H2,2H3/t26-/m0/s1.
What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.50 g/mol, XLogP of 5.14, 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)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2143995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).