Chemical ID: 4126596

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3cccc(c3)Oc4ccccc4
Chemical ID:
4126596
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,35H,5-6,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,23,25,2,4,36,35,37,28,27,34,38,29,19,18,6,7,21,31,22,26,33,20,30,17,10,9,15,11,12,3,8,16,14,13,24,32/E:(1,2)(5,6)(8,9)(12,13)/rA:38cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s24;s9;s26;d27;s28;d29;d26s30;s30;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H34N2O5
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:10.6635
Area:677.783
Solvation:-6.28105
Coulombic:-64.1713
Bond Count [?]
All:41
Single:29
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:514.612
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.73
LogP (Chemaxon):1.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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