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Chemical ID: 4270704
Chemical ID:
4270704
Name [?]:
N-[2-benzo[1,3]dioxol-5-yl-1-(3-hydroxypropylcarbamoyl)vinyl]-4-isobutoxy-benzamide
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)NC(=Cc2ccc3c(c2)OCO3)C(=O)NCCCO
InChi [?]:
InChI=1/C24H28N2O6/c1-16(2)14-30-19-7-5-18(6-8-19)23(28)26-20(24(29)25-10-3-11-27)12-17-4-9-21-22(13-17)32-15-31-21/h4-9,12-13,16,27H,3,10-11,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,30,18,8,10,7,11,19,29,31,16,22,4,24,2,17,9,6,15,20,21,12,26,28,14,32,13,27,5,25,23/E:(1,2)(5,6)(7,8)/rA:32nCCCCOCCCCCCCONCCCCCCCCOCOCONCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;s15;d26;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.082 |
Area: | 701.106 |
Solvation: | -7.4457 |
Coulombic: | -83.5858 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.489 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.39 |
LogP (Chemaxon): | 2.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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