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Chemical ID: 4564551
Chemical ID:
4564551
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C25H29NO8/c1-30-12-6-11-26-21(16-13-18(32-3)24(34-5)19(14-16)33-4)20(23(28)25(26)29)22(27)15-7-9-17(31-2)10-8-15/h7-10,13-14,21,28H,6,11-12H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,22,30,34,32,4,16,20,17,19,5,3,28,24,15,23,18,27,25,8,7,13,9,26,10,6,14,12,11,2,21,29,33,31/E:(3,4)(7,8)(9,10)(13,14)(18,19)(32,33)/rA:34cCOCCCNCCCCOOCOCCCCCCOCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;s25;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO8 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.79359 |
Area: | 698.022 |
Solvation: | -11.6569 |
Coulombic: | -77.3319 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 471.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.62 |
LogP (Chemaxon): | 1.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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