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Chemical ID: 4419808
Chemical ID:
4419808
Name [?]:
5-(4-allyloxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)CCCN(C)C)O)OC
InChi [?]:
InChI=1/C27H32N2O5/c1-6-16-34-20-10-8-19(9-11-20)24-23(25(30)22-13-12-21(33-5)17-18(22)2)26(31)27(32)29(24)15-7-14-28(3)4/h6,8-13,17,24,31H,1,7,14-16H2,2-5H3
InChi Info:
AuxInfo=1/0/N:25,1,30,31,34,24,27,17,21,18,20,5,6,28,26,23,3,2,16,19,4,7,10,15,8,11,12,29,14,9,32,13,33,22/E:(3,4)(8,9)(10,11)/rA:34cCCCCCCCCOCCCONCCCCCCCOCCCCCCNCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s14;s26;s27;s28;s29;s29;s11;s4;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6006 |
Area: | 707.852 |
Solvation: | -7.09572 |
Coulombic: | -63.4591 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.29 |
LogP (Chemaxon): | 0.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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