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

C29H26ClNO4 — CID 18810091

IUPAC2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO4/c1-2-3-7-16-34-22-13-10-20(11-14-22)26-25-27(32)23-17-21(30)12-15-24(23)35-28(25)29(33)31(26)18-19-8-5-4-6-9-19/h4-6,8-15,17,26H,2-3,7,16,18H2,1H3
InChIKeyKYXOVBBORCJRHJ-UHFFFAOYSA-N
MW487.98 g/mol
LogP6.76
Rot. Bonds8

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

2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810091) has the molecular formula C29H26ClNO4 and a molecular weight of 487.98 g/mol. Its IUPAC name is 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810091
Molecular FormulaC29H26ClNO4
Molecular Weight487.98 g/mol
Exact Mass487.16
IUPAC Name2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C29H26ClNO4/c1-2-3-7-16-34-22-13-10-20(11-14-22)26-25-27(32)23-17-21(30)12-15-24(23)35-28(25)29(33)31(26)18-19-8-5-4-6-9-19/h4-6,8-15,17,26H,2-3,7,16,18H2,1H3
InChIKeyKYXOVBBORCJRHJ-UHFFFAOYSA-N
XLogP6.76
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 56.76
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-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706716
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809810
7-chloro-2-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879694
7-chloro-1-(4-hexoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879709
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810214
7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810590
7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810429
7-bromo-2-[(4-fluorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810589
(1R)-1-(4-butoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213890
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810217
7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820196

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810091) is 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KYXOVBBORCJRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO4/c1-2-3-7-16-34-22-13-10-20(11-14-22)26-25-27(32)23-17-21(30)12-15-24(23)35-28(25)29(33)31(26)18-19-8-5-4-6-9-19/h4-6,8-15,17,26H,2-3,7,16,18H2,1H3.
What are the key properties of 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.98 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).