Chemical ID: 4126676

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC=C)c3ccc(cc3)N(C)C
Chemical ID:
4126676
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-5-(4-dimethylaminophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)C)OCC=C)c3ccc(cc3)N(C)C
InChi [?]:
InChI=1/C29H37N3O4/c1-7-18-36-24-15-12-22(19-20(24)4)27(33)25-26(21-10-13-23(14-11-21)30(5)6)32(29(35)28(25)34)17-16-31(8-2)9-3/h7,10-15,19,26,34H,1,8-9,16-18H2,2-6H3
InChi Info:
AuxInfo=1/0/N:27,1,5,23,35,36,26,2,4,29,33,18,30,32,19,6,7,25,22,21,28,17,31,20,10,9,15,11,12,34,3,8,16,14,13,24/E:(2,3)(5,6)(8,9)(10,11)(13,14)/rA:36cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s20;s24;s25;d26;s9;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H37N3O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.3382
Area:771.658
Solvation:-5.95322
Coulombic:-63.2556
Bond Count [?]
All:38
Single:28
Double:10
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:491.622
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.86
LogP (Chemaxon):1.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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