Chemical ID: 7022861

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OC
Chemical ID:
7022861
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OC
InChi [?]:
InChI=1/C28H36N2O5/c1-6-7-8-17-35-22-12-9-20(10-13-22)25-24(27(32)28(33)30(25)16-15-29(3)4)26(31)21-11-14-23(34-5)19(2)18-21/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,33,22,23,35,2,3,4,9,11,28,8,12,29,20,19,5,32,31,10,27,7,30,14,13,25,15,16,21,18,26,24,17,34,6/E:(3,4)(9,10)(12,13)/rA:35cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O5
All Atoms:71
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.6311
Area:775.599
Solvation:-6.75886
Coulombic:-63.2425
Bond Count [?]
All:37
Single:28
Double:9
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:480.596
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.03
LogP (Chemaxon):1.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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