Chemical ID: 5495392

CC(C)COc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2C#N
Chemical ID:
5495392
Name [?]:
(2-cyanophenyl)carbamoylmethyl 4-isobutoxybenzoate
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2C#N
InChi [?]:
InChI=1/C20H20N2O4/c1-14(2)12-25-17-9-7-15(8-10-17)20(24)26-13-19(23)22-18-6-4-3-5-16(18)11-21/h3-10,14H,12-13H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,20,8,10,7,11,25,4,15,2,9,24,6,19,16,12,26,18,17,13,5,14/E:(1,2)(7,8)(9,10)/rA:26nCCCCOCCCCCCCOOCCONCCCCCCCN/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.8078
Area:609.791
Solvation:-4.43701
Coulombic:-52.7612
Bond Count [?]
All:27
Single:18
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:352.384
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.84
LogP (Chemaxon):3.45

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Descriptor Annotations

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