Chemical ID: 7029784

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
Chemical ID:
7029784
Name [?]:
1-(2-diethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C28H34N2O6/c1-4-15-34-21-10-7-19(8-11-21)25-24(27(32)28(33)30(25)14-13-29(5-2)6-3)26(31)20-9-12-22-23(18-20)36-17-16-35-22/h7-12,18,25,32H,4-6,13-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,23,2,20,22,7,9,28,6,10,29,18,17,3,35,34,32,8,27,5,30,31,12,11,25,13,14,19,16,26,24,15,4,36,33/E:(2,3)(5,6)(7,8)(10,11)/rA:36cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:70
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.1101
Area:767.833
Solvation:-7.08567
Coulombic:-71.49
Bond Count [?]
All:39
Single:30
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:494.579
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.21
LogP (Chemaxon):0.16

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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