Chemical ID: 6418125

COc1cc(cc(c1OC)Br)C=C(C#N)C(=O)Nc2ccccc2C(=O)OC
Chemical ID:
6418125
Name [?]:
methyl 2-[3-(3-bromo-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]aminobenzoate
SMILES [?]:
COc1cc(cc(c1OC)Br)C=C(C#N)C(=O)Nc2ccccc2C(=O)OC
InChi [?]:
InChI=1/C20H17BrN2O5/c1-26-17-10-12(9-15(21)18(17)27-2)8-13(11-22)19(24)23-16-7-5-4-6-14(16)20(25)28-3/h4-10H,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,28,22,21,23,20,12,6,4,14,5,13,24,7,19,3,8,16,25,11,15,18,17,26,2,9,27/rA:28nCOCCCCCCOCBrCCCNCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;t14;s13;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17BrN2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.67629
Area:607.355
Solvation:-5.50759
Coulombic:-59.6661
Bond Count [?]
All:29
Single:19
Double:9
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:445.263
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.43
LogP (Chemaxon):4.02

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Descriptor Annotations

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