1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24ClNO4 — CID 18857974

IUPAC1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Cl)c2)c1
InChIInChI=1S/C28H24ClNO4/c1-3-4-13-33-21-10-5-7-18(15-21)25-24-26(31)22-14-17(2)11-12-23(22)34-27(24)28(32)30(25)20-9-6-8-19(29)16-20/h5-12,14-16,25H,3-4,13H2,1-2H3
InChIKeyKBLXOYDCUWZPMC-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.68
Rot. Bonds6

About 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857974) has the molecular formula C28H24ClNO4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18857974
Molecular FormulaC28H24ClNO4
Molecular Weight473.96 g/mol
Exact Mass473.14
IUPAC Name1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Cl)c2)c1
InChIInChI=1S/C28H24ClNO4/c1-3-4-13-33-21-10-5-7-18(15-21)25-24-26(31)22-14-17(2)11-12-23(22)34-27(24)28(32)30(25)20-9-6-8-19(29)16-20/h5-12,14-16,25H,3-4,13H2,1-2H3
InChIKeyKBLXOYDCUWZPMC-UHFFFAOYSA-N
XLogP6.68
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968
2-(3-chlorophenyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857992
2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858035
7-bromo-2-(3-chlorophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855024
2-(3-chlorophenyl)-6,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857028
1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856983
2-(3-chlorophenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852582
1-(3-butoxyphenyl)-7-chloro-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853620
7-methyl-2-(3-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857822
2-(5-chloro-2-pyridinyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819322
1-(4-hexoxyphenyl)-7-methyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858199
2-(3-bromophenyl)-7-chloro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853585

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857974) is 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KBLXOYDCUWZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO4/c1-3-4-13-33-21-10-5-7-18(15-21)25-24-26(31)22-14-17(2)11-12-23(22)34-27(24)28(32)30(25)20-9-6-8-19(29)16-20/h5-12,14-16,25H,3-4,13H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 473.96 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).