Chemical ID: 7036147

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
Chemical ID:
7036147
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C30H32N2O6/c1-4-6-17-38-24-12-9-22(18-25(24)37-5-2)27-26(28(33)21-7-10-23(36-3)11-8-21)29(34)30(35)32(27)19-20-13-15-31-16-14-20/h7-16,18,27,34H,4-6,17,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,38,2,13,3,32,36,8,33,35,7,23,27,24,26,4,10,21,22,31,9,34,6,11,16,15,29,17,18,25,20,30,28,19,37,12,5/E:(7,8)(10,11)(13,14)(15,16)/rA:38cCCCCOCCCCCCOCCCCCCONCCCCNCCOCOCCCCCCOC/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;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32N2O6
All Atoms:70
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:10.5607
Area:791.894
Solvation:-9.23665
Coulombic:-68.8407
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:516.585
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.91
LogP (Chemaxon):2.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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