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Chemical ID: 6650541
Chemical ID:
6650541
Name [?]:
[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] 3-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H23ClN2O4/c1-20(35-26-16-12-23(13-17-26)22-6-3-2-4-7-22)28(33)32-31-19-21-10-14-27(15-11-21)36-29(34)24-8-5-9-25(30)18-24/h2-20H,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,19,32,36,18,20,9,13,27,29,10,12,26,30,22,7,2,8,31,28,17,21,25,11,3,15,23,6,5,4,16,24,14/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:36cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;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: | 13.4021 |
Area: | 783.029 |
Solvation: | -6.17364 |
Coulombic: | -49.707 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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