Chemical ID: 4654002

CN(C)c1ccc(cc1)C2C(=C(C(=O)N2CC=C)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
4654002
Name [?]:
1-allyl-4-(4-chlorobenzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)c1ccc(cc1)C2C(=C(C(=O)N2CC=C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H21ClN2O3/c1-4-13-25-19(14-7-11-17(12-8-14)24(2)3)18(21(27)22(25)28)20(26)15-5-9-16(23)10-6-15/h4-12,19,27H,1,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:18,1,3,17,23,27,6,8,24,26,5,9,16,7,22,25,4,11,10,20,12,13,28,2,15,21,19,14/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:28cCNCCCCCCCCCCCONCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;d17;s12;s11;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClN2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.4967
Area:626.148
Solvation:-4.15701
Coulombic:-51.8734
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:396.867
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.64
LogP (Chemaxon):3.23

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Descriptor Annotations

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