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Chemical ID: 6647418
Chemical ID:
6647418
Name [?]:
[4-[[2-(4-phenylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H24N2O5/c1-34-25-15-11-24(12-16-25)29(33)36-27-13-7-21(8-14-27)19-30-31-28(32)20-35-26-17-9-23(10-18-26)22-5-3-2-4-6-22/h2-19H,20H2,1H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,32,36,14,16,27,29,5,7,13,17,4,8,26,30,18,23,15,31,28,6,3,25,12,21,9,19,20,22,10,2,24,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2048 |
Area: | 767.061 |
Solvation: | -7.9717 |
Coulombic: | -54.6736 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.68 |
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
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