1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H26ClNO5 — CID 18882126

IUPAC1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C25H26ClNO5/c1-3-4-12-31-17-8-6-16(7-9-17)22-21-23(29)18-14-19(26)15(2)13-20(18)32-24(21)25(30)27(22)10-5-11-28/h6-9,13-14,22,28H,3-5,10-12H2,1-2H3
InChIKeyPYICWMKLLXMVDD-UHFFFAOYSA-N
MW455.94 g/mol
LogP4.86
Rot. Bonds8

About 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882126) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18882126
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C25H26ClNO5/c1-3-4-12-31-17-8-6-16(7-9-17)22-21-23(29)18-14-19(26)15(2)13-20(18)32-24(21)25(30)27(22)10-5-11-28/h6-9,13-14,22,28H,3-5,10-12H2,1-2H3
InChIKeyPYICWMKLLXMVDD-UHFFFAOYSA-N
XLogP4.86
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-6-methyl-1-(4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882265
2-butyl-7-chloro-6-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882297
7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882470
7-chloro-2-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134388
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882288
7-chloro-2-(2-methoxyethyl)-1-(4-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882178
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882102
3-[6,7-dimethyl-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5013603
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108747
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882384
2-butyl-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882306
1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820520

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882126) is 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCO)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PYICWMKLLXMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-3-4-12-31-17-8-6-16(7-9-17)22-21-23(29)18-14-19(26)15(2)13-20(18)32-24(21)25(30)27(22)10-5-11-28/h6-9,13-14,22,28H,3-5,10-12H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 455.94 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).