CID 134919408

C26H22FeN2O4 — CID 134919408

IUPAC—
SMILESCOc1ccc(N2C(=O)[C@H]([C]3[CH][CH][CH][CH]3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C21H17N2O4.C5H5.Fe/c1-27-18-12-10-16(11-13-18)22-20(15-6-8-17(9-7-15)23(25)26)19(21(22)24)14-4-2-3-5-14;1-2-4-5-3-1;/h2-13,19-20H,1H3;1-5H;/t19-,20+;;/m1../s1
InChIKeyJEBDVVIBONUUMM-AAYDIPMQSA-N
MW482.32 g/mol
LogP4.73
Rot. Bonds5

About CID 134919408

CID 134919408 (PubChem CID 134919408) has the molecular formula C26H22FeN2O4 and a molecular weight of 482.32 g/mol.

Molecular Properties

Compound NameCID 134919408
PubChem CID134919408
Molecular FormulaC26H22FeN2O4
Molecular Weight482.32 g/mol
Exact Mass482.09
IUPAC Name—
SMILESCOc1ccc(N2C(=O)[C@H]([C]3[CH][CH][CH][CH]3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C21H17N2O4.C5H5.Fe/c1-27-18-12-10-16(11-13-18)22-20(15-6-8-17(9-7-15)23(25)26)19(21(22)24)14-4-2-3-5-14;1-2-4-5-3-1;/h2-13,19-20H,1H3;1-5H;/t19-,20+;;/m1../s1
InChIKeyJEBDVVIBONUUMM-AAYDIPMQSA-N
XLogP4.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 134919408 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

4-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67243271
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)azetidin-2-ylidene]-dimethylazanium;trifluoromethanesulfonate
CID 10767348
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847708
(3S)-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6925332
(2S,6S,7S)-7-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7276594
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062

Frequently Asked Questions

What is the IUPAC name of CID 134919408?
The IUPAC name of CID 134919408 (CID 134919408) is not available.
What is the SMILES notation for CID 134919408?
The canonical SMILES for CID 134919408 is COc1ccc(N2C(=O)[C@H]([C]3[CH][CH][CH][CH]3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134919408?
The InChIKey is JEBDVVIBONUUMM-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H17N2O4.C5H5.Fe/c1-27-18-12-10-16(11-13-18)22-20(15-6-8-17(9-7-15)23(25)26)19(21(22)24)14-4-2-3-5-14;1-2-4-5-3-1;/h2-13,19-20H,1H3;1-5H;/t19-,20+;;/m1../s1.
What are the key properties of CID 134919408?
CID 134919408 has a molecular weight of 482.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134919408 is sourced from PubChem (CID 134919408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).