2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H27NO4 — CID 18809810

IUPAC2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H27NO4/c1-3-4-16-33-22-13-11-21(12-14-22)26-25-27(31)23-17-19(2)10-15-24(23)34-28(25)29(32)30(26)18-20-8-6-5-7-9-20/h5-15,17,26H,3-4,16,18H2,1-2H3
InChIKeySOLYPKFPEJFIPL-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.03
Rot. Bonds7

About 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809810) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18809810
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H27NO4/c1-3-4-16-33-22-13-11-21(12-14-22)26-25-27(31)23-17-19(2)10-15-24(23)34-28(25)29(32)30(26)18-20-8-6-5-7-9-20/h5-15,17,26H,3-4,16,18H2,1-2H3
InChIKeySOLYPKFPEJFIPL-UHFFFAOYSA-N
XLogP6.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809806
(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841934
2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810091
(1R)-1-(4-butoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213890
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
2-benzyl-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5070099
1-(4-butoxyphenyl)-2,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879656
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809849
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
1-(4-butoxyphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820090
7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706716
7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810429

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809810) is 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SOLYPKFPEJFIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-3-4-16-33-22-13-11-21(12-14-22)26-25-27(31)23-17-19(2)10-15-24(23)34-28(25)29(32)30(26)18-20-8-6-5-7-9-20/h5-15,17,26H,3-4,16,18H2,1-2H3.
What are the key properties of 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 453.54 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).