Chemical ID: 7029574

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
Chemical ID:
7029574
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C28H33NO8/c1-4-5-13-35-20-9-7-18(16-22(20)34-3)25-24(27(31)28(32)29(25)11-6-12-33-2)26(30)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,25,31H,4-6,11-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,13,2,3,21,8,29,7,30,20,22,4,36,35,10,33,9,28,6,31,11,32,15,14,26,16,17,19,27,25,18,23,12,5,37,34/rA:37cCCCCOCCCCCCOCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H33NO8
All Atoms:70
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:9.1104
Area:786.747
Solvation:-10.5583
Coulombic:-79.8601
Bond Count [?]
All:40
Single:31
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:511.564
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:3.9
LogP (Chemaxon):2.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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