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Chemical ID: 7029533
Chemical ID:
7029533
Name [?]:
5-(4-bromophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonyl]-5H-pyrrol-2-one
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)Br)CCCOC)O
InChi [?]:
InChI=1/C24H24BrNO5/c1-14-12-17-13-16(6-9-19(17)31-14)22(27)20-21(15-4-7-18(25)8-5-15)26(10-3-11-30-2)24(29)23(20)28/h4-9,13-14,21,28H,3,10-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,27,20,24,7,21,23,8,26,28,3,5,2,19,6,4,22,9,13,18,11,14,15,25,17,12,31,16,29,10/E:(4,5)(7,8)/rA:31cCCCCCCCCCOCOCCCONCCCCCCCBrCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24BrNO5 |
All Atoms: | 55 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.6866 |
Area: | 680.971 |
Solvation: | -6.33768 |
Coulombic: | -58.3236 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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