2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H33NO4 — CID 18880766

IUPAC2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCC)cc1
InChIInChI=1S/C28H33NO4/c1-5-7-9-15-32-21-12-10-20(11-13-21)24-23-25(30)22-17-18(3)16-19(4)26(22)33-27(23)28(31)29(24)14-8-6-2/h10-13,16-17,24H,5-9,14-15H2,1-4H3
InChIKeyHQANULNKFGFHLY-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.32
Rot. Bonds9

About 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880766) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18880766
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCC)cc1
InChIInChI=1S/C28H33NO4/c1-5-7-9-15-32-21-12-10-20(11-13-21)24-23-25(30)22-17-18(3)16-19(4)26(22)33-27(23)28(31)29(24)14-8-6-2/h10-13,16-17,24H,5-9,14-15H2,1-4H3
InChIKeyHQANULNKFGFHLY-UHFFFAOYSA-N
XLogP6.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880555
1-(4-butoxyphenyl)-2-(2-methoxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880614
2-butyl-1-(4-chlorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880742
2-(3-hydroxypropyl)-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880584
1-(3,4-dichlorophenyl)-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880797
2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881194
2-(2-methoxyethyl)-1-(4-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880621
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108747
2-(3-methoxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108749
2-butyl-1-(3-chlorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880770
1-(3-ethoxy-4-pentoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881201
2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880971

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880766) is 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCCC)cc1.
What is the InChIKey of 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HQANULNKFGFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-5-7-9-15-32-21-12-10-20(11-13-21)24-23-25(30)22-17-18(3)16-19(4)26(22)33-27(23)28(31)29(24)14-8-6-2/h10-13,16-17,24H,5-9,14-15H2,1-4H3.
What are the key properties of 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.58 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).