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Chemical ID: 4481741
Chemical ID:
4481741
Name [?]:
methyl 4-[2-[4-(4-cyanophenyl)phenoxy]acetyl]aminobenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)NC(=O)COc2ccc(cc2)c3ccc(cc3)C#N
InChi [?]:
InChI=1/C23H18N2O4/c1-28-23(27)19-6-10-20(11-7-19)25-22(26)15-29-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13H,15H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,24,26,23,27,6,10,18,20,7,9,17,21,28,14,25,22,19,5,8,16,12,3,29,11,13,4,2,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCOCOCCCCCCNCOCOCCCCCCCCCCCCCN/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s24;d25;d22s26;s25;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5382 |
Area: | 650.536 |
Solvation: | -5.72522 |
Coulombic: | -52.2786 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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