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

C26H18ClNO5 — CID 2959051

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18ClNO5/c1-14-2-5-16(6-3-14)23-22-24(29)18-11-17(27)7-9-19(18)33-25(22)26(30)28(23)12-15-4-8-20-21(10-15)32-13-31-20/h2-11,23H,12-13H2,1H3
InChIKeyAZFCPFYITHFLOX-UHFFFAOYSA-N
MW459.89 g/mol
LogP5.23
Rot. Bonds3

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

2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2959051) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2959051
Molecular FormulaC26H18ClNO5
Molecular Weight459.89 g/mol
Exact Mass459.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H18ClNO5/c1-14-2-5-16(6-3-14)23-22-24(29)18-11-17(27)7-9-19(18)33-25(22)26(30)28(23)12-15-4-8-20-21(10-15)32-13-31-20/h2-11,23H,12-13H2,1H3
InChIKeyAZFCPFYITHFLOX-UHFFFAOYSA-N
XLogP5.23
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.89
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144422
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-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4653364
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810212
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809737
7-chloro-1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3790908
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144003

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2959051) is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AZFCPFYITHFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-14-2-5-16(6-3-14)23-22-24(29)18-11-17(27)7-9-19(18)33-25(22)26(30)28(23)12-15-4-8-20-21(10-15)32-13-31-20/h2-11,23H,12-13H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 459.89 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2959051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).