Chemical ID: 4856423

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
Chemical ID:
4856423
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C28H32N2O7/c1-2-35-21-7-4-19(5-8-21)25-24(26(31)20-6-9-22-23(18-20)37-17-16-36-22)27(32)28(33)30(25)11-3-10-29-12-14-34-15-13-29/h4-9,18,25,32H,2-3,10-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,6,8,29,5,9,30,18,16,20,24,21,23,36,35,33,7,28,4,31,32,11,10,26,12,13,19,15,27,25,14,22,3,37,34/E:(4,5)(7,8)(12,13)(14,15)/rA:37cCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s11;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H32N2O7
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:10.3883
Area:767.378
Solvation:-8.79613
Coulombic:-78.2148
Bond Count [?]
All:41
Single:32
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:508.563
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.97
LogP (Chemaxon):-0.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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