Chemical ID: 4130201

CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl
Chemical ID:
4130201
Name [?]:
[4-[(4-butoxybenzoyl)aminoiminomethyl]-2-ethoxy-phenyl] 4-chlorobenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H27ClN2O5/c1-3-5-16-34-23-13-9-20(10-14-23)26(31)30-29-18-19-6-15-24(25(17-19)33-4-2)35-27(32)21-7-11-22(28)12-8-21/h6-15,17-18H,3-5,16H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,25,2,24,3,18,30,34,8,10,31,33,7,11,19,4,22,16,17,9,29,32,6,20,21,12,27,35,15,14,13,28,23,5,26/E:(7,8)(9,10)(11,12)(13,14)/rA:35nCCCCOCCCCCCCONNCCCCCCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s20;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27ClN2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:13.4005
Area:783.777
Solvation:-6.19396
Coulombic:-56.4103
Bond Count [?]
All:37
Single:25
Double:12
Rotors:13
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:494.966
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:7.45
LogP (Chemaxon):6.04

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