Chemical ID: 7034885

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
Chemical ID:
7034885
Name [?]:
4-benzoyl-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C30H32N2O5/c1-4-36-25-17-23(12-13-24(25)37-16-14-20(2)3)27-26(28(33)22-10-6-5-7-11-22)29(34)30(35)32(27)19-21-9-8-15-31-18-21/h5-13,15,17-18,20,27,34H,4,14,16,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,35,34,36,25,24,33,37,7,8,12,26,11,5,28,22,13,23,32,6,9,4,17,16,30,18,19,27,21,31,29,20,3,10/E:(2,3)(6,7)(10,11)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H32N2O5
All Atoms:69
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.511
Area:770.737
Solvation:-7.75742
Coulombic:-63.3654
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:500.586
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.5
LogP (Chemaxon):3.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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