2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione

C24H19NO4 — CID 2840052

IUPAC2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione
SMILESCc1cc(C)cc(C(c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H19NO4/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)24(25(28)29)22(26)19-10-6-7-11-20(19)23(24)27/h3-14,21H,1-2H3
InChIKeyKZJIZMKMLMRSTR-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.53
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione

2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione (PubChem CID 2840052) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione
PubChem CID2840052
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione
SMILESCc1cc(C)cc(C(c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C24H19NO4/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)24(25(28)29)22(26)19-10-6-7-11-20(19)23(24)27/h3-14,21H,1-2H3
InChIKeyKZJIZMKMLMRSTR-UHFFFAOYSA-N
XLogP4.53
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione?
The IUPAC name of 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione (CID 2840052) is 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione?
The canonical SMILES for 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione is Cc1cc(C)cc(C(c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione?
The InChIKey is KZJIZMKMLMRSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-15-12-16(2)14-18(13-15)21(17-8-4-3-5-9-17)24(25(28)29)22(26)19-10-6-7-11-20(19)23(24)27/h3-14,21H,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione?
2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione has a molecular weight of 385.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)-phenylmethyl]-2-nitroindene-1,3-dione is sourced from PubChem (CID 2840052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).