(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride

C36H37Cl7N6O7 — CID 172985874

IUPAC(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride
SMILESCN.CO/N=C(\CCc1nc(C)no1)c1ccc(Cl)c(Cl)c1.Cc1noc(CCC(=O)c2ccc(Cl)c(Cl)c2)n1.Cl.O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2.C12H10Cl2N2O2.C10H8Cl2O3.CH5N.ClH/c1-8-16-13(20-17-8)6-5-12(18-19-2)9-3-4-10(14)11(15)7-9;1-7-15-12(18-16-7)5-4-11(17)8-2-3-9(13)10(14)6-8;11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15;1-2;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,14,15);2H2,1H3;1H/b18-12+;;;;
InChIKeyPEVHTFQJLHVUTN-SFCSVCHPSA-N
MW913.90 g/mol
LogP10.21
Rot. Bonds13

About (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride

(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride (PubChem CID 172985874) has the molecular formula C36H37Cl7N6O7 and a molecular weight of 913.90 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride
PubChem CID172985874
Molecular FormulaC36H37Cl7N6O7
Molecular Weight913.90 g/mol
Exact Mass910.05
IUPAC Name(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride
SMILESCN.CO/N=C(\CCc1nc(C)no1)c1ccc(Cl)c(Cl)c1.Cc1noc(CCC(=O)c2ccc(Cl)c(Cl)c2)n1.Cl.O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2.C12H10Cl2N2O2.C10H8Cl2O3.CH5N.ClH/c1-8-16-13(20-17-8)6-5-12(18-19-2)9-3-4-10(14)11(15)7-9;1-7-15-12(18-16-7)5-4-11(17)8-2-3-9(13)10(14)6-8;11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15;1-2;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,14,15);2H2,1H3;1H/b18-12+;;;;
InChIKeyPEVHTFQJLHVUTN-SFCSVCHPSA-N
XLogP10.21
TPSA196.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.90
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(3,4-dichlorophenyl)pentane-1,4-dione
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(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride?
The IUPAC name of (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride (CID 172985874) is (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride.
What is the SMILES notation for (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride?
The canonical SMILES for (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride is CN.CO/N=C(\CCc1nc(C)no1)c1ccc(Cl)c(Cl)c1.Cc1noc(CCC(=O)c2ccc(Cl)c(Cl)c2)n1.Cl.O=C(O)CCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride?
The InChIKey is PEVHTFQJLHVUTN-SFCSVCHPSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2.C12H10Cl2N2O2.C10H8Cl2O3.CH5N.ClH/c1-8-16-13(20-17-8)6-5-12(18-19-2)9-3-4-10(14)11(15)7-9;1-7-15-12(18-16-7)5-4-11(17)8-2-3-9(13)10(14)6-8;11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15;1-2;/h3-4,7H,5-6H2,1-2H3;2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,14,15);2H2,1H3;1H/b18-12+;;;;.
What are the key properties of (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride?
(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride has a molecular weight of 913.90 g/mol, XLogP of 10.21, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride is sourced from PubChem (CID 172985874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).