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Chemical ID: 6631148
Chemical ID:
6631148
Name [?]:
[4-[2-(2,4-dichlorophenoxy)propanoylaminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C26H24Cl2N2O5/c1-3-14-33-21-11-6-19(7-12-21)26(32)35-22-9-4-18(5-10-22)16-29-30-25(31)17(2)34-24-13-8-20(27)15-23(24)28/h4-13,15-17H,3,14H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,26,2,16,18,7,9,30,15,19,6,10,29,3,32,20,25,17,8,31,5,14,33,28,23,11,35,34,21,22,24,12,4,27,13/E:(4,5)(6,7)(9,10)(11,12)/rA:35cCCCOCCCCCCCOOCCCCCCCNNCOCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s25;s27;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24Cl2N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.215 |
Area: | 787.416 |
Solvation: | -7.47037 |
Coulombic: | -54.5837 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.64 |
LogP (Chemaxon): | 6.38 |
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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