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

C30H28ClNO5 — CID 18856714

IUPAC1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C30H28ClNO5/c1-5-6-13-36-21-10-7-19(8-11-21)27-26-28(33)22-14-17(2)18(3)15-25(22)37-29(26)30(34)32(27)20-9-12-24(35-4)23(31)16-20/h7-12,14-16,27H,5-6,13H2,1-4H3
InChIKeyDUAYIKWNASJETB-UHFFFAOYSA-N
MW518.01 g/mol
LogP7.00
Rot. Bonds7

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

1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856714) has the molecular formula C30H28ClNO5 and a molecular weight of 518.01 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18856714
Molecular FormulaC30H28ClNO5
Molecular Weight518.01 g/mol
Exact Mass517.17
IUPAC Name1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C30H28ClNO5/c1-5-6-13-36-21-10-7-19(8-11-21)27-26-28(33)22-14-17(2)18(3)15-25(22)37-29(26)30(34)32(27)20-9-12-24(35-4)23(31)16-20/h7-12,14-16,27H,5-6,13H2,1-4H3
InChIKeyDUAYIKWNASJETB-UHFFFAOYSA-N
XLogP7.00
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 57.00
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

2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856822
2-(3-chloro-4-methoxyphenyl)-1-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856517
1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855713
2-(3-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856341
1-(4-butoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856783
2-(3-methoxyphenyl)-6,7-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856702
1-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856508
2-(4-acetylphenyl)-6,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856825
6,7-dimethyl-2-phenyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856685
2-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856510
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855137
1-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856392

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856714) is 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DUAYIKWNASJETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO5/c1-5-6-13-36-21-10-7-19(8-11-21)27-26-28(33)22-14-17(2)18(3)15-25(22)37-29(26)30(34)32(27)20-9-12-24(35-4)23(31)16-20/h7-12,14-16,27H,5-6,13H2,1-4H3.
What are the key properties of 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 518.01 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).