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Chemical ID: 4570970
Chemical ID:
4570970
Name [?]:
(4-butyl-2-oxo-chromen-7-yl) 4-tert-butoxycarbonylaminobutanoate
SMILES [?]:
CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C22H29NO6/c1-5-6-8-15-13-20(25)28-18-14-16(10-11-17(15)18)27-19(24)9-7-12-23-21(26)29-22(2,3)4/h10-11,13-14H,5-9,12H2,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,27,28,29,2,3,20,4,19,13,12,21,6,15,5,14,11,10,17,7,23,26,22,18,8,24,16,9,25/E:(2,3,4)/rA:29nCCCCCCCOOCCCCCCOCOCCCNCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.076 |
Area: | 683.488 |
Solvation: | -4.01118 |
Coulombic: | -70.3859 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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