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Chemical ID: 6644199
Chemical ID:
6644199
Name [?]:
[2-methoxy-4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C30H26N2O5/c1-21(36-26-16-14-24(15-17-26)23-9-5-3-6-10-23)29(33)32-31-20-22-13-18-27(28(19-22)35-2)37-30(34)25-11-7-4-8-12-25/h3-21H,1-2H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,15,35,22,34,36,21,23,33,37,20,24,9,28,30,27,31,10,13,7,2,8,32,29,19,26,11,12,3,17,6,5,4,18,14,25,16/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:37cCCCONNCCCCCCCOCOCOCCCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0372 |
Area: | 779.225 |
Solvation: | -7.44343 |
Coulombic: | -56.9495 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.29 |
LogP (Chemaxon): | 6.22 |
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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