Chemical ID: 7034819

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccccc4
Chemical ID:
7034819
Name [?]:
4-benzoyl-5-(4-butoxy-3-ethoxy-phenyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C29H30N2O5/c1-3-5-17-36-23-12-11-22(18-24(23)35-4-2)26-25(27(32)21-9-7-6-8-10-21)28(33)29(34)31(26)19-20-13-15-30-16-14-20/h6-16,18,26,33H,3-5,17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,13,3,34,33,35,32,36,8,7,23,27,24,26,4,10,21,22,31,9,6,11,16,15,29,17,18,25,20,30,28,19,12,5/E:(7,8)(9,10)(13,14)(15,16)/rA:36cCCCCOCCCCCCOCCCCCCONCCCCNCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O5
All Atoms:66
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:10.8906
Area:752.213
Solvation:-7.91469
Coulombic:-62.8482
Bond Count [?]
All:39
Single:27
Double:12
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:486.559
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.99
LogP (Chemaxon):3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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