Chemical ID: 6615042

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
Chemical ID:
6615042
Name [?]:
1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-10-22-38-26-16-12-23(13-17-26)28-27(29(34)24-14-18-25(19-15-24)37-8-4)30(35)31(36)33(28)21-11-20-32(6-2)7-3/h12-19,28,35H,5-11,20-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,26,38,2,23,25,37,3,4,20,9,11,31,35,8,12,32,34,21,19,5,10,30,33,7,14,13,28,15,16,22,18,29,27,17,36,6/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;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:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:14.8898
Area:858.506
Solvation:-6.57281
Coulombic:-64.0408
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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