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Chemical ID: 6613727
Chemical ID:
6613727
Name [?]:
5-(4-bromophenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCOC)O
InChi [?]:
InChI=1/C23H24BrNO5/c1-3-30-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(24)10-6-15)25(13-4-14-29-2)23(28)22(19)27/h5-12,20,27H,3-4,13-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,26,19,23,6,8,20,22,5,9,25,27,18,7,21,4,12,17,10,13,14,24,16,11,30,15,28,3/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCOCCCCCCCOCCCONCCCCCCCBrCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4407 |
Area: | 675.46 |
Solvation: | -6.44578 |
Coulombic: | -58.5389 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.5 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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