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Chemical ID: 4211007
Chemical ID:
4211007
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)Cc4cccnc4)O
InChi [?]:
InChI=1/C28H28N2O6/c1-5-36-20-9-10-21(17(2)13-20)26(31)24-25(19-8-11-22(34-3)23(14-19)35-4)30(28(33)27(24)32)16-18-7-6-12-29-15-18/h6-15,25,32H,5,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,28,26,2,32,31,20,5,6,21,33,9,24,35,29,8,30,19,4,7,22,23,13,18,11,14,15,34,17,12,36,16,27,25,3/rA:36cCCOCCCCCCCCOCCCONCCCCCCCOCOCCCCCCNCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s17;s29;s30;d31;s32;d33;d30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.32782 |
Area: | 718.572 |
Solvation: | -8.63648 |
Coulombic: | -68.8493 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.99 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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