2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione

C26H23NO7 — CID 1107526

IUPAC2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO7/c1-32-18-11-8-16(9-12-18)21(15-27(30)31)26(17-10-13-22(33-2)23(14-17)34-3)24(28)19-6-4-5-7-20(19)25(26)29/h4-14,21H,15H2,1-3H3/t21-/m0/s1
InChIKeyXUKUGAAXOXZCIB-NRFANRHFSA-N
MW461.47 g/mol
LogP4.09
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione

2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione (PubChem CID 1107526) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
PubChem CID1107526
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione
SMILESCOc1ccc([C@H](C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H23NO7/c1-32-18-11-8-16(9-12-18)21(15-27(30)31)26(17-10-13-22(33-2)23(14-17)34-3)24(28)19-6-4-5-7-20(19)25(26)29/h4-14,21H,15H2,1-3H3/t21-/m0/s1
InChIKeyXUKUGAAXOXZCIB-NRFANRHFSA-N
XLogP4.09
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-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

Related Compounds

2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
2-[(1S)-2-nitro-1-phenylethyl]-2-phenylindene-1,3-dione
CID 7230046
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
(3S)-3-naphthalen-2-yl-3-[(1S)-2-nitro-1-phenylethyl]-1H-indol-2-one
CID 46845392
(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
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
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione (CID 1107526) is 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione is COc1ccc([C@H](C[N+](=O)[O-])C2(c3ccc(OC)c(OC)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione?
The InChIKey is XUKUGAAXOXZCIB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23NO7/c1-32-18-11-8-16(9-12-18)21(15-27(30)31)26(17-10-13-22(33-2)23(14-17)34-3)24(28)19-6-4-5-7-20(19)25(26)29/h4-14,21H,15H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione?
2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione has a molecular weight of 461.47 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]indene-1,3-dione is sourced from PubChem (CID 1107526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).