2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H25NO4 — CID 18890900

IUPAC2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c1-4-14-33-22-12-10-21(11-13-22)26-25-27(31)24-19(3)15-18(2)16-23(24)34-28(25)29(32)30(26)17-20-8-6-5-7-9-20/h4-13,15-16,26H,1,14,17H2,2-3H3
InChIKeyPUIOYECJUBPKKL-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.72
Rot. Bonds6

About 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18890900) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18890900
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H25NO4/c1-4-14-33-22-12-10-21(11-13-22)26-25-27(31)24-19(3)15-18(2)16-23(24)34-28(25)29(32)30(26)17-20-8-6-5-7-9-20/h4-13,15-16,26H,1,14,17H2,2-3H3
InChIKeyPUIOYECJUBPKKL-UHFFFAOYSA-N
XLogP5.72
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethyl]-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890904
1-(4-ethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890718
6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108871
6,8-dimethyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890865
6,8-dimethyl-1-(4-phenylmethoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890913
2-(furan-2-ylmethyl)-6,8-dimethyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108864
2-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108758
1-(4-bromophenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890683
6,7-dimethyl-2-(2-phenylethyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706785
6,8-dimethyl-2-(oxolan-2-ylmethyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890926
1-(3-ethoxy-4-phenylmethoxyphenyl)-6,8-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109027
2-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 43864143

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18890900) is 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PUIOYECJUBPKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-4-14-33-22-12-10-21(11-13-22)26-25-27(31)24-19(3)15-18(2)16-23(24)34-28(25)29(32)30(26)17-20-8-6-5-7-9-20/h4-13,15-16,26H,1,14,17H2,2-3H3.
What are the key properties of 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,8-dimethyl-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18890900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).