Chemical ID: 4872842

c1cc(cc(c1)Cl)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
Chemical ID:
4872842
Name [?]:
5-(3-chlorophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cc(c1)Cl)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C26H27ClN2O6/c27-19-4-1-3-17(15-19)23-22(24(30)18-5-6-20-21(16-18)35-14-13-34-20)25(31)26(32)29(23)8-2-7-28-9-11-33-12-10-28/h1,3-6,15-16,23,31H,2,7-14H2
InChi Info:
AuxInfo=1/0/N:1,15,2,6,27,28,16,14,18,22,19,21,34,33,4,31,3,26,5,29,30,9,8,24,10,11,7,17,13,25,23,12,20,35,32/E:(9,10)(11,12)/rA:35cCCCCCCClCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s10;s9;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27ClN2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.9695
Area:737.944
Solvation:-7.47914
Coulombic:-71.8919
Bond Count [?]
All:39
Single:30
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:498.955
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.25
LogP (Chemaxon):-0.32

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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