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Chemical ID: 4402950
Chemical ID:
4402950
Name [?]:
5-(4-bromophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H22BrNO5/c1-28-13-3-12-24-19(14-4-8-16(23)9-5-14)18(21(26)22(24)27)20(25)15-6-10-17(29-2)11-7-15/h4-11,19,26H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,24,28,16,20,25,27,17,19,5,3,23,15,26,18,8,7,13,9,10,29,6,14,12,11,2,21/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCOCCCNCCCCOOCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.20674 |
Area: | 636.417 |
Solvation: | -6.70369 |
Coulombic: | -58.161 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.08 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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