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Chemical ID: 7017667
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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