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Chemical ID: 6624825
Chemical ID:
6624825
Name [?]:
[4-[[2-(4-phenylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C31H28N2O5/c1-2-20-36-27-18-12-26(13-19-27)31(35)38-29-14-8-23(9-15-29)21-32-33-30(34)22-37-28-16-10-25(11-17-28)24-6-4-3-5-7-24/h3-19,21H,2,20,22H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,36,35,37,34,38,16,18,29,31,7,9,15,19,28,32,6,10,3,20,25,17,33,30,8,5,27,14,23,11,21,22,24,12,4,26,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:38nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCCCC/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;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H28N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7486 |
Area: | 823.428 |
Solvation: | -7.83712 |
Coulombic: | -55.4128 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.81 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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