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Chemical ID: 5284043
Chemical ID:
5284043
Name [?]:
4-(4-benzyloxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCc3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C29H30N2O5/c1-30(2)17-6-18-31-26(21-9-13-23(32)14-10-21)25(28(34)29(31)35)27(33)22-11-15-24(16-12-22)36-19-20-7-4-3-5-8-20/h3-5,7-16,26,32,34H,6,17-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,27,26,28,5,25,29,31,35,17,21,32,34,18,20,4,6,23,24,30,16,33,19,9,8,14,10,11,2,7,36,15,13,12,22/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:36cCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;s24;d25;s26;d27;d24s28;s8;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0212 |
Area: | 754.019 |
Solvation: | -6.82925 |
Coulombic: | -72.8342 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.63 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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