1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium

C30H31Cl2F3NO2U- — CID 171074362

IUPAC1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium
SMILESCC/C(C)=N/c1c(C)cc(C(F)(F)F)cc1COCc1ccc(Cl)cc1.CCC(=O)c1[c-]c(C)cc(Cl)c1.[U]
InChIInChI=1S/C20H21ClF3NO.C10H10ClO.U/c1-4-14(3)25-19-13(2)9-17(20(22,23)24)10-16(19)12-26-11-15-5-7-18(21)8-6-15;1-3-10(12)8-4-7(2)5-9(11)6-8;/h5-10H,4,11-12H2,1-3H3;5-6H,3H2,1-2H3;/q;-1;/b25-14+;;
InChIKeyPHVXURSFFDMXJL-OGTSOACOSA-N
MW803.51 g/mol
LogP9.93
Rot. Bonds8

About 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium

1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium (PubChem CID 171074362) has the molecular formula C30H31Cl2F3NO2U- and a molecular weight of 803.51 g/mol. Its IUPAC name is 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium.

Molecular Properties

Compound Name1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium
PubChem CID171074362
Molecular FormulaC30H31Cl2F3NO2U-
Molecular Weight803.51 g/mol
Exact Mass802.22
IUPAC Name1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium
SMILESCC/C(C)=N/c1c(C)cc(C(F)(F)F)cc1COCc1ccc(Cl)cc1.CCC(=O)c1[c-]c(C)cc(Cl)c1.[U]
InChIInChI=1S/C20H21ClF3NO.C10H10ClO.U/c1-4-14(3)25-19-13(2)9-17(20(22,23)24)10-16(19)12-26-11-15-5-7-18(21)8-6-15;1-3-10(12)8-4-7(2)5-9(11)6-8;/h5-10H,4,11-12H2,1-3H3;5-6H,3H2,1-2H3;/q;-1;/b25-14+;;
InChIKeyPHVXURSFFDMXJL-OGTSOACOSA-N
XLogP9.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.51
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium 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

1-(5-chloro-2,3-dimethylphenyl)ethanone;2-methyl-4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 171074298
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-chlorophenyl)ethanone
CID 22960642
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
5-chloro-2-hydroxy-3-methyl-N-[4-[(4-methylphenyl)methoxymethyl]-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 176911591
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
4-[(4-chlorophenyl)methoxymethyl]-5-methylfuran-2-carbohydrazide
CID 65130569
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
CID 10802587

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium?
The IUPAC name of 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium (CID 171074362) is 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium.
What is the SMILES notation for 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium?
The canonical SMILES for 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium is CC/C(C)=N/c1c(C)cc(C(F)(F)F)cc1COCc1ccc(Cl)cc1.CCC(=O)c1[c-]c(C)cc(Cl)c1.[U].
What is the InChIKey of 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium?
The InChIKey is PHVXURSFFDMXJL-OGTSOACOSA-N. The full InChI is InChI=1S/C20H21ClF3NO.C10H10ClO.U/c1-4-14(3)25-19-13(2)9-17(20(22,23)24)10-16(19)12-26-11-15-5-7-18(21)8-6-15;1-3-10(12)8-4-7(2)5-9(11)6-8;/h5-10H,4,11-12H2,1-3H3;5-6H,3H2,1-2H3;/q;-1;/b25-14+;;.
What are the key properties of 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium?
1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium has a molecular weight of 803.51 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylbenzene-6-id-1-yl)propan-1-one;N-[2-[(4-chlorophenyl)methoxymethyl]-6-methyl-4-(trifluoromethyl)phenyl]butan-2-imine;uranium is sourced from PubChem (CID 171074362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).