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Chemical ID: 6631259
Chemical ID:
6631259
Name [?]:
[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C28H30N2O5/c1-4-17-33-24-15-9-23(10-16-24)28(32)35-26-11-5-21(6-12-26)18-29-30-27(31)19-34-25-13-7-22(8-14-25)20(2)3/h5-16,18,20H,4,17,19H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,34,35,2,16,18,29,31,7,9,15,19,28,32,6,10,3,20,25,33,17,30,8,5,27,14,23,11,21,22,24,12,4,26,13/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCC/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;s26;s27;d28;s29;d30;d27s31;s30;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1975 |
Area: | 785.219 |
Solvation: | -7.43299 |
Coulombic: | -54.4799 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 474.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.28 |
LogP (Chemaxon): | 6.0 |
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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