1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one

C24H17NO2 — CID 14788081

IUPAC1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(=O)oc4ccccc4c32)cc1
InChIInChI=1S/C24H17NO2/c1-16-11-13-18(14-12-16)25-15-20(17-7-3-2-4-8-17)22-23(25)19-9-5-6-10-21(19)27-24(22)26/h2-15H,1H3
InChIKeyJHMYFFJVHCLGMX-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.71
Rot. Bonds2

About 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one

1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one (PubChem CID 14788081) has the molecular formula C24H17NO2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
PubChem CID14788081
Molecular FormulaC24H17NO2
Molecular Weight351.41 g/mol
Exact Mass351.13
IUPAC Name1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
SMILESCc1ccc(-n2cc(-c3ccccc3)c3c(=O)oc4ccccc4c32)cc1
InChIInChI=1S/C24H17NO2/c1-16-11-13-18(14-12-16)25-15-20(17-7-3-2-4-8-17)22-23(25)19-9-5-6-10-21(19)27-24(22)26/h2-15H,1H3
InChIKeyJHMYFFJVHCLGMX-UHFFFAOYSA-N
XLogP5.71
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one?
The IUPAC name of 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one (CID 14788081) is 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one?
The canonical SMILES for 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one is Cc1ccc(-n2cc(-c3ccccc3)c3c(=O)oc4ccccc4c32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one?
The InChIKey is JHMYFFJVHCLGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO2/c1-16-11-13-18(14-12-16)25-15-20(17-7-3-2-4-8-17)22-23(25)19-9-5-6-10-21(19)27-24(22)26/h2-15H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one?
1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one has a molecular weight of 351.41 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one is sourced from PubChem (CID 14788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).