Chemical ID: 7017560

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)Cc4ccccc4)O
Chemical ID:
7017560
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)Cc4ccccc4)O
InChi [?]:
InChI=1/C29H29NO4/c1-3-4-17-34-24-12-8-11-23(18-24)27(31)25-26(22-15-13-20(2)14-16-22)30(29(33)28(25)32)19-21-9-6-5-7-10-21/h5-16,18,26,32H,3-4,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,3,31,30,32,8,29,33,9,7,22,24,21,25,4,11,27,23,28,20,10,6,14,19,12,15,16,18,13,34,17,5/E:(6,7)(9,10)(13,14)(15,16)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H29NO4
All Atoms:63
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.8476
Area:719.284
Solvation:-5.13447
Coulombic:-53.6434
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:455.545
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.61
LogP (Chemaxon):5.42

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Experimental Annotations

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Descriptor Annotations

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