Chemical ID: 4827861

CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(c(c4)C)OCC(C)C
Chemical ID:
4827861
Name [?]:
5-(4-ethoxyphenyl)-3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(c(c4)C)OCC(C)C
InChi [?]:
InChI=1/C30H32N2O5/c1-5-36-24-11-8-22(9-12-24)27-26(29(34)30(35)32(27)17-21-7-6-14-31-16-21)28(33)23-10-13-25(20(4)15-23)37-18-19(2)3/h6-16,19,27,34H,5,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,37,32,2,19,18,6,8,27,5,9,28,20,31,22,16,34,35,30,17,7,26,4,29,11,10,24,12,13,21,15,25,23,14,3,33/E:(2,3)(8,9)(11,12)/rA:37cCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCCOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s30;s29;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32N2O5
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.4172
Area:775.428
Solvation:-6.96848
Coulombic:-62.9473
Bond Count [?]
All:40
Single:28
Double:12
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:500.586
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.21
LogP (Chemaxon):3.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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