7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C23H22ClNO4 — CID 19130694

IUPAC7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
InChIInChI=1S/C23H22ClNO4/c1-3-4-5-10-28-15-8-6-14(7-9-15)20-19-21(26)16-12-17(24)13(2)11-18(16)29-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27)
InChIKeySXFFOMJKEHQGCP-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.16
Rot. Bonds6

About 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130694) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130694
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
InChIInChI=1S/C23H22ClNO4/c1-3-4-5-10-28-15-8-6-14(7-9-15)20-19-21(26)16-12-17(24)13(2)11-18(16)29-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27)
InChIKeySXFFOMJKEHQGCP-UHFFFAOYSA-N
XLogP5.16
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130688
7-chloro-6-methyl-1-(4-phenylmethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130690
1-(4-bromophenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130677
1-(4-butoxyphenyl)-7-fluoro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130534
1-(4-butoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130385
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130706
7-fluoro-1-(4-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130533
7-chloro-1-(4-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130475
2-[4-(6,7-dimethyl-3,9-dioxo-1,2-dihydrochromeno[2,3-c]pyrrol-1-yl)phenoxy]acetamide
CID 19130767
1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882126
7-chloro-2-(furan-2-ylmethyl)-6-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882470
7-chloro-6-methyl-1-(4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882265

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130694) is 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1.
What is the InChIKey of 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SXFFOMJKEHQGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-3-4-5-10-28-15-8-6-14(7-9-15)20-19-21(26)16-12-17(24)13(2)11-18(16)29-22(19)23(27)25-20/h6-9,11-12,20H,3-5,10H2,1-2H3,(H,25,27).
What are the key properties of 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 411.89 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).