Chemical ID: 6882022

CCCCOc1ccccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl
Chemical ID:
6882022
Name [?]:
N-(2-butoxyphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-prop-2-enamide
SMILES [?]:
CCCCOc1ccccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C27H27Cl2NO4/c1-3-4-16-33-24-11-6-5-10-23(24)30-27(31)15-13-19-12-14-25(26(17-19)32-2)34-18-20-21(28)8-7-9-22(20)29/h5-15,17H,3-4,16,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,9,8,30,29,31,10,7,18,16,19,15,4,22,26,17,27,28,32,11,6,20,21,13,34,33,12,14,23,5,25/E:(8,9)(21,22)(28,29)/rA:34nCCCCOCCCCCCNCOCCCCCCCCOCOCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27Cl2NO4
All Atoms:61
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.5022
Area:759.97
Solvation:-6.497
Coulombic:-46.8763
Bond Count [?]
All:36
Single:25
Double:11
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:500.413
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:7.05
LogP (Chemaxon):6.95

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Descriptor Annotations

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