Chemical ID: 7033718

CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
Chemical ID:
7033718
Name [?]:
1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-10-21-38-26-14-11-13-24(22-26)28-27(29(34)23-15-17-25(18-16-23)37-8-4)30(35)31(36)33(28)20-12-19-32(6-2)7-3/h11,13-18,22,28,35H,5-10,12,19-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,38,2,23,25,37,3,4,9,20,10,8,31,35,32,34,21,19,5,12,30,11,33,7,14,13,28,15,16,22,18,29,27,17,36,6/E:(2,3)(6,7)(15,16)(17,18)/rA:38cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s22;s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O5
All Atoms:80
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:15.1805
Area:863.426
Solvation:-6.40516
Coulombic:-64.1797
Bond Count [?]
All:40
Single:31
Double:9
Rotors:16
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:522.676
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:6.43
LogP (Chemaxon):1.45

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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