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Chemical ID: 7061366
Chemical ID:
7061366
Name [?]:
5-(4-hexoxyphenyl)-3-hydroxy-1-phenethyl-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCc3ccccc3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C30H32N2O4/c1-2-3-4-8-21-36-25-13-11-23(12-14-25)27-26(28(33)24-15-18-31-19-16-24)29(34)30(35)32(27)20-17-22-9-6-5-7-10-22/h5-7,9-16,18-19,27,34H,2-4,8,17,20-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,25,24,26,5,23,27,10,12,9,13,32,36,21,33,35,20,6,22,11,31,8,15,14,29,16,17,34,19,30,28,18,7/E:(6,7)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:36cCCCCCCOCCCCCCCCCCONCCCCCCCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s16;s15;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7378 |
Area: | 787.92 |
Solvation: | -5.96021 |
Coulombic: | -56.9981 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.22 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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