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Chemical ID: 6647021
Chemical ID:
6647021
Name [?]:
[4-bromo-2-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CC(C)c1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br
InChi [?]:
InChI=1/C27H25BrN2O4/c1-19(2)21-9-12-24(13-10-21)33-18-26(31)30-29-17-22-16-23(28)11-14-25(22)34-27(32)15-8-20-6-4-3-5-7-20/h3-17,19H,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,31,30,32,29,33,27,5,9,20,6,8,21,26,18,16,11,2,28,4,17,19,7,22,12,24,34,15,14,13,25,10,23/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:34nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25BrN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0401 |
Area: | 734.393 |
Solvation: | -6.31971 |
Coulombic: | -47.3088 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 521.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.65 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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