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Chemical ID: 6644243
Chemical ID:
6644243
Name [?]:
[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)Cl)Oc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H23ClN2O4/c1-20(35-26-17-11-23(12-18-26)22-5-3-2-4-6-22)28(33)32-31-19-21-7-15-27(16-8-21)36-29(34)24-9-13-25(30)14-10-24/h2-20H,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,32,36,9,13,18,22,27,29,19,21,10,12,26,30,7,2,8,31,28,17,20,25,11,3,15,23,6,5,4,16,24,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;d26;s27;d28;d25s29;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23ClN2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4205 |
Area: | 784.557 |
Solvation: | -6.19349 |
Coulombic: | -49.7861 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.957 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.27 |
LogP (Chemaxon): | 6.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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