Chemical ID: 4702345

CC(C)(C)c1ccc(cc1)C(=O)N2c3ccccc3OCC2CC(=O)OC
Chemical ID:
4702345
Name [?]:
methyl 2-[10-(4-tert-butylbenzoyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-yl]acetate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2c3ccccc3OCC2CC(=O)OC
InChi [?]:
InChI=1/C22H25NO4/c1-22(2,3)16-11-9-15(10-12-16)21(25)23-17(13-20(24)26-4)14-27-19-8-6-5-7-18(19)23/h5-12,17H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,16,17,15,18,7,9,6,10,23,21,8,5,22,14,19,24,11,2,13,25,12,26,20/E:(1,2,3)(9,10)(11,12)/rA:27cCCCCCCCCCCCONCCCCCCOCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;s22;s23;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25NO4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.04389
Area:546.964
Solvation:-4.6302
Coulombic:-43.7257
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:367.438
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.55
LogP (Chemaxon):3.89

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Descriptor Annotations

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