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

C28H24ClNO5 — CID 18853358

IUPAC1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H24ClNO5/c1-3-4-14-34-20-11-8-17(9-12-20)25-24-26(31)22-15-18(29)10-13-23(22)35-27(24)28(32)30(25)19-6-5-7-21(16-19)33-2/h5-13,15-16,25H,3-4,14H2,1-2H3
InChIKeyBSJYSPOBLRESEX-UHFFFAOYSA-N
MW489.96 g/mol
LogP6.38
Rot. Bonds7

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

1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853358) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18853358
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
IUPAC Name1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H24ClNO5/c1-3-4-14-34-20-11-8-17(9-12-20)25-24-26(31)22-15-18(29)10-13-23(22)35-27(24)28(32)30(25)19-6-5-7-21(16-19)33-2/h5-13,15-16,25H,3-4,14H2,1-2H3
InChIKeyBSJYSPOBLRESEX-UHFFFAOYSA-N
XLogP6.38
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 56.38
H-Bond Donors ≤ 50
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-1-(4-fluorophenyl)-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853073
7-chloro-1-(3-chlorophenyl)-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853554
2-(3-methoxyphenyl)-6,7-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856702
7-chloro-1-(4-ethoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853146
1-(4-chlorophenyl)-2-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857343
1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857974
1-(4-ethoxyphenyl)-2-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857521
1-(3-butoxyphenyl)-7-chloro-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853620
2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853426
7-methyl-2-(3-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857822
7-chloro-1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853628
7-chloro-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853491

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853358) is 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(OC)c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BSJYSPOBLRESEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5/c1-3-4-14-34-20-11-8-17(9-12-20)25-24-26(31)22-15-18(29)10-13-23(22)35-27(24)28(32)30(25)19-6-5-7-21(16-19)33-2/h5-13,15-16,25H,3-4,14H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 489.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-7-chloro-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).