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Chemical ID: 7015330
Chemical ID:
7015330
Name [?]:
3-hydroxy-1-(3-methoxypropyl)-4-(3-propoxybenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCOC)O
InChi [?]:
InChI=1/C23H26N2O5/c1-3-13-30-18-7-4-6-17(15-18)21(26)19-20(16-8-10-24-11-9-16)25(12-5-14-29-2)23(28)22(19)27/h4,6-11,15,20,27H,3,5,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,7,26,8,6,20,24,21,23,25,3,27,10,19,9,5,13,18,11,14,15,22,17,12,30,16,28,4/E:(8,9)(10,11)/rA:30cCCCOCCCCCCCOCCCONCCCCNCCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O5 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.44652 |
Area: | 671.065 |
Solvation: | -7.3301 |
Coulombic: | -61.4768 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.81 |
LogP (Chemaxon): | 0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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