Chemical ID: 7029696

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
Chemical ID:
7029696
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C27H30N2O7/c1-2-34-20-6-3-18(4-7-20)24-23(25(30)19-5-8-21-22(17-19)36-16-15-35-21)26(31)27(32)29(24)10-9-28-11-13-33-14-12-28/h3-8,17,24,31H,2,9-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,8,28,5,9,29,17,16,19,23,20,22,35,34,32,7,27,4,30,31,11,10,25,12,13,18,15,26,24,14,21,3,36,33/E:(3,4)(6,7)(11,12)(13,14)/rA:36cCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s18s22;s12;s11;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O7
All Atoms:66
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:9.8198
Area:736.552
Solvation:-8.594
Coulombic:-78.3638
Bond Count [?]
All:40
Single:31
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:494.536
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.61
LogP (Chemaxon):-0.24

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Descriptor Annotations

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