Chemical ID: 7023546

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC)c3ccc(c(c3)OC)OCCC(C)C
Chemical ID:
7023546
Name [?]:
1-(2-diethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC)c3ccc(c(c3)OC)OCCC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-7-32(8-2)17-18-33-28(23-12-15-25(26(20-23)37-6)39-19-16-21(4)5)27(30(35)31(33)36)29(34)22-10-13-24(14-11-22)38-9-3/h10-15,20-21,28,35H,7-9,16-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,25,38,39,33,2,4,24,18,22,27,19,21,28,36,6,7,35,31,37,17,26,20,29,30,10,9,15,11,12,3,8,16,14,13,32,23,34/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:39cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;s9;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O6
All Atoms:81
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.5966
Area:852.023
Solvation:-8.70392
Coulombic:-70.1009
Bond Count [?]
All:41
Single:32
Double:9
Rotors:15
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:538.675
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.66
LogP (Chemaxon):1.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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