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Chemical ID: 5990112
Chemical ID:
5990112
Name [?]:
ethyl 1-[[4-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-2-methyl-6-oxo-4-phenyl-4,5-dihydropyridine-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=O)CC1c2ccccc2)Cc3ccc(cc3)C(=O)Nc4ccc(c(c4)C)C)C
InChi [?]:
InChI=1/C31H32N2O4/c1-5-37-31(36)29-22(4)33(28(34)18-27(29)24-9-7-6-8-10-24)19-23-12-14-25(15-13-23)30(35)32-26-16-11-20(2)21(3)17-26/h6-17,27H,5,18-19H2,1-4H3,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,36,35,37,2,16,15,17,14,18,31,21,25,22,24,30,34,11,19,32,33,7,20,13,23,29,12,9,6,26,4,28,8,10,27,5,3/E:(7,8)(9,10)(12,13)(14,15)/rA:37cCCOCOCCNCOCCCCCCCCCCCCCCCCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s8;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;s32;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H32N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.6033 |
Area: | 748.252 |
Solvation: | -4.10299 |
Coulombic: | -58.3289 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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