Chemical ID: 7017562

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)Cc4ccccc4)O
Chemical ID:
7017562
Name [?]:
1-benzyl-5-(3-bromophenyl)-4-(3-butoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)Cc4ccccc4)O
InChi [?]:
InChI=1/C28H26BrNO4/c1-2-3-15-34-23-14-8-12-21(17-23)26(31)24-25(20-11-7-13-22(29)16-20)30(28(33)27(24)32)18-19-9-5-4-6-10-19/h4-14,16-17,25,32H,2-3,15,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,31,30,32,22,8,29,33,21,9,23,7,4,25,11,27,28,20,10,24,6,14,19,12,15,16,26,18,13,34,17,5/E:(5,6)(9,10)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCBrCCCCCCCO/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;s24;s18;s27;s28;d29;s30;d31;d28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H26BrNO4
All Atoms:60
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.051
Area:726.478
Solvation:-5.11099
Coulombic:-53.5777
Bond Count [?]
All:37
Single:25
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:520.414
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.97
LogP (Chemaxon):5.75

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Descriptor Annotations

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