Chemical ID: 4661110

CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OCc4ccccc4
Chemical ID:
4661110
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3C)OCc4ccccc4
InChi [?]:
InChI=1/C31H33NO5/c1-4-22-11-13-24(14-12-22)28-27(30(34)31(35)32(28)17-8-18-36-3)29(33)26-16-15-25(19-21(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,34H,4,8,17-18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,19,2,35,34,36,16,33,37,4,8,5,7,25,24,15,17,27,31,28,3,32,6,26,23,10,9,21,11,12,14,22,20,13,18,30/E:(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCCONCCCOCOCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s28;s26;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H33NO5
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.139
Area:765.148
Solvation:-6.98966
Coulombic:-60.41
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:499.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.33
LogP (Chemaxon):4.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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