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Chemical ID: 7024579
Chemical ID:
7024579
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-5-(4-pentoxyphenyl)-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CC3CCCO3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H33NO6/c1-3-4-5-16-34-22-14-8-19(9-15-22)25-24(26(30)20-10-12-21(33-2)13-11-20)27(31)28(32)29(25)18-23-7-6-17-35-23/h8-15,23,25,31H,3-7,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,2,3,4,22,21,9,11,29,33,30,32,8,12,5,23,19,10,28,31,7,20,14,13,26,15,16,18,27,25,17,34,6,24/E:(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s20s23;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33NO6 |
All Atoms: | 68 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.8603 |
Area: | 753.804 |
Solvation: | -7.98481 |
Coulombic: | -65.5652 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 479.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.3 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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