Chemical ID: 7017667

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(CC)CC)O
Chemical ID:
7017667
Name [?]:
5-(3-bromophenyl)-1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(CC)CC)O
InChi [?]:
InChI=1/C27H33BrN2O4/c1-4-16-34-22-13-8-11-20(18-22)25(31)23-24(19-10-7-12-21(28)17-19)30(27(33)26(23)32)15-9-14-29(5-2)6-3/h7-8,10-13,17-18,24,32H,4-6,9,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,33,2,30,32,21,7,27,20,8,22,6,28,26,3,24,10,19,9,23,5,13,18,11,14,15,25,29,17,12,34,16,4/E:(2,3)(5,6)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCBrCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s29;s30;s29;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33BrN2O4
All Atoms:67
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.8634
Area:773.676
Solvation:-5.47854
Coulombic:-56.4486
Bond Count [?]
All:36
Single:27
Double:9
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:529.466
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.75
LogP (Chemaxon):1.35

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Descriptor Annotations

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