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Chemical ID: 7208082
Chemical ID:
7208082
Name [?]:
N-[(2-benzyloxyphenyl)methyleneamino]-2-[4-(1-methylbutyl)phenoxy]-acetamide
SMILES [?]:
CCCC(C)c1ccc(cc1)OCC(=O)NN=Cc2ccccc2OCc3ccccc3
InChi [?]:
InChI=1/C27H30N2O3/c1-3-9-21(2)23-14-16-25(17-15-23)31-20-27(30)29-28-18-24-12-7-8-13-26(24)32-19-22-10-5-4-6-11-22/h4-8,10-18,21H,3,9,19-20H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,5,2,30,29,31,21,22,3,28,32,20,23,7,11,8,10,18,26,13,4,27,6,19,9,24,14,17,16,15,12,25/E:(5,6)(10,11)(14,15)(16,17)/rA:32cCCCCCCCCCCCOCCONNCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O3 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5569 |
Area: | 730.487 |
Solvation: | -6.70531 |
Coulombic: | -36.9753 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 430.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.84 |
LogP (Chemaxon): | 6.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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