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Chemical ID: 4126676
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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