Chemical ID: 6612826

CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCN(C)C)O
Chemical ID:
6612826
Name [?]:
5-(4-bromophenyl)-1-(3-dimethylaminopropyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCN(C)C)O
InChi [?]:
InChI=1/C25H29BrN2O4/c1-5-32-19-11-12-20(16(2)15-19)23(29)21-22(17-7-9-18(26)10-8-17)28(25(31)24(21)30)14-6-13-27(3)4/h7-12,15,22,30H,5-6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,30,31,2,27,20,24,21,23,5,6,28,26,9,8,19,22,4,7,13,18,11,14,15,25,29,17,12,32,16,3/E:(3,4)(7,8)(9,10)/rA:32cCCOCCCCCCCCOCCCONCCCCCCCBrCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29BrN2O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:11.6134
Area:682.84
Solvation:-5.45761
Coulombic:-55.6028
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:501.413
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.98
LogP (Chemaxon):0.7

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Descriptor Annotations

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