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Chemical ID: 6647484
Chemical ID:
6647484
Name [?]:
[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H27ClN2O5/c1-3-4-17-33-23-13-7-21(8-14-23)27(32)35-25-11-5-20(6-12-25)18-29-30-26(31)19(2)34-24-15-9-22(28)10-16-24/h5-16,18-19H,3-4,17H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,27,2,3,17,19,8,10,31,33,16,20,7,11,30,34,4,21,26,18,9,32,6,29,15,24,12,35,22,23,25,13,5,28,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCOCCCCCCCOOCCCCCCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7884 |
Area: | 788.909 |
Solvation: | -6.93437 |
Coulombic: | -55.4741 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.59 |
LogP (Chemaxon): | 6.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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