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Chemical ID: 4132978

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O

Chemical ID:

4132978

Name [?]:

3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-1-(2-morpholinoethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O

InChi [?]:

InChI=1/C31H32N2O6/c1-21-19-23(11-12-26(21)37-2)29(34)27-28(22-7-6-10-25(20-22)39-24-8-4-3-5-9-24)33(31(36)30(27)35)14-13-32-15-17-38-18-16-32/h3-12,19-20,28,35H,13-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,28,27,29,20,19,26,30,21,5,6,32,31,34,38,35,37,3,23,2,18,4,25,22,7,12,17,10,13,14,33,16,11,39,15,8,36,24/E:(4,5)(8,9)(15,16)(17,18)/rA:39cCCCCCCCOCCOCCCONCCCCCCCOCCCCCCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;d26;s27;d28;d25s29;s16;s31;s32;s33;s34;s35;s36;s33s37;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₂N₂O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9236
Area:	789.284
Solvation:	-7.80846
Coulombic:	-71.6911

Bond Count [?]

All:	43
Single:	31
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	528.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.27
LogP (Chemaxon):	2.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value