Chemical ID: 3966631

CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
Chemical ID:
3966631
Name [?]:
ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
InChi [?]:
InChI=1/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,2,14,13,15,9,7,12,16,10,6,11,17,20,4,19,18,8,21,5,22,3/rA:25cCCOCOCCNCCCCCCCCCClClCOOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s17;s16;s10;d20;s20;s22;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19Cl2NO4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.918
Area:532.048
Solvation:-2.38324
Coulombic:-50.8578
Bond Count [?]
All:26
Single:19
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:384.253
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.15
LogP (Chemaxon):1.67

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Descriptor Annotations

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