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Chemical ID: 5293481
Chemical ID:
5293481
Name [?]:
5-(3-bromophenyl)-3-hydroxy-4-(4-isopropoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCOC)O
InChi [?]:
InChI=1/C24H26BrNO5/c1-15(2)31-19-10-8-16(9-11-19)22(27)20-21(17-6-4-7-18(25)14-17)26(12-5-13-30-3)24(29)23(20)28/h4,6-11,14-15,21,28H,5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,21,27,20,22,7,9,6,10,26,28,24,2,8,19,23,5,13,18,11,14,15,25,17,12,31,16,29,4/E:(1,2)(8,9)(10,11)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCBrCCCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26BrNO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1331 |
Area: | 695.664 |
Solvation: | -6.25845 |
Coulombic: | -58.9102 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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