Chemical ID: 4569584

Cc1c(ccc2c1oc(=O)cc2c3ccc(cc3)OC)OC(=O)CCNC(=O)OC(C)(C)C
Chemical ID:
4569584
Name [?]:
[4-(4-methoxyphenyl)-8-methyl-2-oxo-chromen-7-yl] 3-tert-butoxycarbonylaminopropanoate
SMILES [?]:
Cc1c(ccc2c1oc(=O)cc2c3ccc(cc3)OC)OC(=O)CCNC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C25H27NO7/c1-15-20(31-21(27)12-13-26-24(29)33-25(2,3)4)11-10-18-19(14-22(28)32-23(15)18)16-6-8-17(30-5)9-7-16/h6-11,14H,12-13H2,1-5H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,20,14,18,15,17,5,4,24,25,11,2,13,16,6,12,3,22,9,7,27,30,26,23,10,28,19,21,8,29/E:(2,3,4)(6,7)(8,9)/rA:33nCCCCCCCOCOCCCCCCCCOCOCOCCNCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s6d11;s12;s13;d14;s15;d16;d13s17;s16;s19;s3;s21;d22;s22;s24;s25;s26;d27;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27NO7
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.1592
Area:707.171
Solvation:-5.52006
Coulombic:-77.0707
Bond Count [?]
All:35
Single:25
Double:10
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:453.484
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.36
LogP (Chemaxon):4.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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