Chemical ID: 4836199

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)OCC=C
Chemical ID:
4836199
Name [?]:
5-(4-allyloxyphenyl)-4-benzoyl-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C24H25NO5/c1-3-15-30-19-12-10-17(11-13-19)21-20(22(26)18-8-5-4-6-9-18)23(27)24(28)25(21)14-7-16-29-2/h3-6,8-13,21,27H,1,7,14-16H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,18,17,19,4,16,20,22,26,23,25,5,28,3,21,15,24,8,7,13,9,10,6,14,12,11,2,27/E:(5,6)(8,9)(10,11)(12,13)/rA:30cCOCCCNCCCCOOCOCCCCCCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s24;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25NO5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.51066
Area:655.956
Solvation:-6.88823
Coulombic:-60.2772
Bond Count [?]
All:32
Single:22
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:407.459
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.9
LogP (Chemaxon):2.6

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Descriptor Annotations

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