Chemical ID: 6117223

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3Cl)CCCN)O
Chemical ID:
6117223
Name [?]:
1-(3-aminopropyl)-5-(2-chlorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3Cl)CCCN)O
InChi [?]:
InChI=1/C21H21ClN2O4/c1-28-14-9-7-13(8-10-14)19(25)17-18(15-5-2-3-6-16(15)22)24(12-4-11-23)21(27)20(17)26/h2-3,5-10,18,26H,4,11-12,23H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,25,18,21,5,7,4,8,26,24,6,3,17,22,11,16,9,12,13,23,27,15,10,28,14,2/E:(7,8)(9,10)/rA:28cCOCCCCCCCOCCCONCCCCCCCClCCCNO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s22;s15;s24;s25;s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN2O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.2529
Area:605.907
Solvation:-4.89477
Coulombic:-63.7489
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:400.855
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:3.32
LogP (Chemaxon):-0.83

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Descriptor Annotations

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