2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione

C24H19NO5 — CID 23931674

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

About 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione

2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione (PubChem CID 23931674) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
PubChem CID23931674
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
SMILESCOc1ccc(C2(C(C[N+](=O)[O-])c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H19NO5/c1-30-18-13-11-17(12-14-18)24(21(15-25(28)29)16-7-3-2-4-8-16)22(26)19-9-5-6-10-20(19)23(24)27/h2-14,21H,15H2,1H3
InChIKeyPFODLVZJONOURI-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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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
CID 1107526
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
2-(4-ethoxyphenyl)-2-[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]indene-1,3-dione
CID 171979569
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
CID 46845392
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione
CID 132584121
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2-nitro-1-phenylethyl)benzene
CID 11521460

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione?
The IUPAC name of 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione (CID 23931674) is 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione is COc1ccc(C2(C(C[N+](=O)[O-])c3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione?
The InChIKey is PFODLVZJONOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO5/c1-30-18-13-11-17(12-14-18)24(21(15-25(28)29)16-7-3-2-4-8-16)22(26)19-9-5-6-10-20(19)23(24)27/h2-14,21H,15H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione?
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-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-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione is sourced from PubChem (CID 23931674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).