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

C28H25NO4 — CID 18857968

IUPAC1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C28H25NO4/c1-3-4-15-32-21-12-8-9-19(17-21)25-24-26(30)22-16-18(2)13-14-23(22)33-27(24)28(31)29(25)20-10-6-5-7-11-20/h5-14,16-17,25H,3-4,15H2,1-2H3
InChIKeyWZWRVJMKBSDLMY-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.03
Rot. Bonds6

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

1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18857968) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18857968
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C28H25NO4/c1-3-4-15-32-21-12-8-9-19(17-21)25-24-26(30)22-16-18(2)13-14-23(22)33-27(24)28(31)29(25)20-10-6-5-7-11-20/h5-14,16-17,25H,3-4,15H2,1-2H3
InChIKeyWZWRVJMKBSDLMY-UHFFFAOYSA-N
XLogP6.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857974
2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858035
6,7-dimethyl-1-(3-pentoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857022
1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856983
7-methyl-2-(3-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857822
7-methyl-2-(4-methylphenyl)-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858005
1-(4-hexoxyphenyl)-7-methyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858199
2-(3-methylphenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852591
2-(4-ethoxyphenyl)-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857316
7-fluoro-2-(4-methylphenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855937
2-(3-chlorophenyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857992
7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854966

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18857968) is 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WZWRVJMKBSDLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-3-4-15-32-21-12-8-9-19(17-21)25-24-26(30)22-16-18(2)13-14-23(22)33-27(24)28(31)29(25)20-10-6-5-7-11-20/h5-14,16-17,25H,3-4,15H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 439.51 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).