(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H17NO6 — CID 2143972

IUPAC(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17NO6/c27-16-5-3-4-15(11-16)22-21-23(28)17-6-1-2-7-18(17)32-24(21)25(29)26(22)12-14-8-9-19-20(10-14)31-13-30-19/h1-11,22,27H,12-13H2/t22-/m1/s1
InChIKeyQBVIXDNSKOPNPB-JOCHJYFZSA-N
MW427.41 g/mol
LogP3.97
Rot. Bonds3

About (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2143972) has the molecular formula C25H17NO6 and a molecular weight of 427.41 g/mol. Its IUPAC name is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2143972
Molecular FormulaC25H17NO6
Molecular Weight427.41 g/mol
Exact Mass427.11
IUPAC Name(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H17NO6/c27-16-5-3-4-15(11-16)22-21-23(28)17-6-1-2-7-18(17)32-24(21)25(29)26(22)12-14-8-9-19-20(10-14)31-13-30-19/h1-11,22,27H,12-13H2/t22-/m1/s1
InChIKeyQBVIXDNSKOPNPB-JOCHJYFZSA-N
XLogP3.97
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-2-[(4-fluorophenyl)methyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143952
(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-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
(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-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144166
(1S)-2-ethyl-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872018
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144807
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-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144798
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810840

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2143972) is (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc(O)c2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QBVIXDNSKOPNPB-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H17NO6/c27-16-5-3-4-15(11-16)22-21-23(28)17-6-1-2-7-18(17)32-24(21)25(29)26(22)12-14-8-9-19-20(10-14)31-13-30-19/h1-11,22,27H,12-13H2/t22-/m1/s1.
What are the key properties of (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 427.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2143972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).