Chemical ID: 7023550

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3ccc(c(c3)OC)OCCC(C)C
Chemical ID:
7023550
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3ccc(c(c3)OC)OCCC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-8-32(9-2)15-16-33-28(22-10-13-25(26(19-22)38-7)39-17-14-20(3)4)27(30(35)31(33)36)29(34)24-12-11-23(37-6)18-21(24)5/h10-13,18-20,28,35H,8-9,14-17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,5,38,39,23,25,33,2,4,27,19,18,28,36,6,7,35,21,31,37,22,26,20,17,29,30,10,9,15,11,12,3,8,16,14,13,24,32,34/E:(1,2)(3,4)(8,9)/rA:39cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCOCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;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:12.3918
Area:820.733
Solvation:-8.12656
Coulombic:-70.552
Bond Count [?]
All:41
Single:32
Double:9
Rotors:14
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:538.675
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.67
LogP (Chemaxon):1.54

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Descriptor Annotations

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