Chemical ID: 6647417

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCCCC
Chemical ID:
6647417
Name [?]:
[4-[(4-butoxybenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCCCC
InChi [?]:
InChI=1/C29H32N2O5/c1-3-5-19-34-25-15-9-23(10-16-25)28(32)31-30-21-22-7-13-27(14-8-22)36-29(33)24-11-17-26(18-12-24)35-20-6-4-2/h7-18,21H,3-6,19-20H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,2,35,3,34,18,22,8,10,27,31,19,21,7,11,28,30,4,33,16,17,9,26,6,29,20,12,24,15,14,13,25,5,32,23/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H32N2O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:14.1112
Area:810.4
Solvation:-6.14884
Coulombic:-56.2503
Bond Count [?]
All:38
Single:26
Double:12
Rotors:15
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:488.575
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:8.03
LogP (Chemaxon):6.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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