Chemical ID: 4829294

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O
Chemical ID:
4829294
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCOC)O
InChi [?]:
InChI=1/C31H33NO6/c1-4-5-17-37-26-15-14-23(19-21(26)2)29(33)27-28(32(16-18-36-3)31(35)30(27)34)22-10-9-13-25(20-22)38-24-11-7-6-8-12-24/h6-15,19-20,28,34H,4-5,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,37,2,3,31,30,32,23,22,29,33,24,8,7,34,4,35,10,26,11,21,9,28,25,6,15,20,13,16,17,19,14,38,18,36,5,27/E:(7,8)(11,12)/rA:38cCCCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s28;d29;s30;d31;d28s32;s19;s34;s35;s36;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H33NO6
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:13.2171
Area:796.909
Solvation:-6.70557
Coulombic:-68.0852
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:515.597
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.98
LogP (Chemaxon):4.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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