Chemical ID: 7033543

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
Chemical ID:
7033543
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C29H36N2O6/c1-3-17-37-24-8-5-7-22(20-24)26-25(27(32)21-9-11-23(12-10-21)36-4-2)28(33)29(34)31(26)14-6-13-30-15-18-35-19-16-30/h5,7-12,20,26,33H,3-4,6,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,36,7,18,8,6,30,34,31,33,19,17,21,25,3,22,24,10,29,9,32,5,12,11,27,13,14,20,16,28,26,15,23,35,4/E:(9,10)(11,12)(15,16)(18,19)/rA:37cCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O6
All Atoms:73
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.1639
Area:803.069
Solvation:-7.91278
Coulombic:-70.9018
Bond Count [?]
All:40
Single:31
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:508.606
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.04
LogP (Chemaxon):0.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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