Chemical ID: 7017576

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)Cc4ccccc4)O
Chemical ID:
7017576
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)Cc4ccccc4)O
InChi [?]:
InChI=1/C30H31NO6/c1-3-5-16-37-23-13-9-12-22(17-23)28(33)26-27(21-14-15-24(32)25(18-21)36-4-2)31(30(35)29(26)34)19-20-10-7-6-8-11-20/h6-15,17-18,27,32,34H,3-5,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,3,34,33,35,8,32,36,9,7,21,22,4,11,25,30,31,20,10,6,23,24,14,19,12,15,16,18,29,13,37,17,26,5/E:(7,8)(10,11)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCO/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;s26;s27;s23;s18;s30;s31;d32;s33;d34;d31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H31NO6
All Atoms:68
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.2461
Area:770.592
Solvation:-8.01869
Coulombic:-75.1252
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:501.57
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:6.11
LogP (Chemaxon):4.76

Name Annotations

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Descriptor Annotations

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