2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione

C24H19NO5 — CID 2855446

IUPAC2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione
SMILESCOc1ccc(C(C[N+](=O)[O-])C2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H19NO5/c1-30-18-13-11-16(12-14-18)21(15-25(28)29)24(17-7-3-2-4-8-17)22(26)19-9-5-6-10-20(19)23(24)27/h2-14,21H,15H2,1H3
InChIKeyAREJMZKFEFSELX-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.07
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione

2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione (PubChem CID 2855446) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione
PubChem CID2855446
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione
SMILESCOc1ccc(C(C[N+](=O)[O-])C2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H19NO5/c1-30-18-13-11-16(12-14-18)21(15-25(28)29)24(17-7-3-2-4-8-17)22(26)19-9-5-6-10-20(19)23(24)27/h2-14,21H,15H2,1H3
InChIKeyAREJMZKFEFSELX-UHFFFAOYSA-N
XLogP4.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione (CID 2855446) is 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione is COc1ccc(C(C[N+](=O)[O-])C2(c3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione?
The InChIKey is AREJMZKFEFSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-30-18-13-11-16(12-14-18)21(15-25(28)29)24(17-7-3-2-4-8-17)22(26)19-9-5-6-10-20(19)23(24)27/h2-14,21H,15H2,1H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione?
2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione has a molecular weight of 401.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-nitroethyl]-2-phenylindene-1,3-dione is sourced from PubChem (CID 2855446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).