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Chemical ID: 7034001
Chemical ID:
7034001
Name [?]:
3-hydroxy-4-(4-propoxybenzoyl)-5-(3-propoxyphenyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC)Cc4ccncc4)O
InChi [?]:
InChI=1/C29H30N2O5/c1-3-16-35-23-10-8-21(9-11-23)27(32)25-26(22-6-5-7-24(18-22)36-17-4-2)31(29(34)28(25)33)19-20-12-14-30-15-13-20/h5-15,18,26,33H,3-4,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,21,20,22,7,9,6,10,31,35,32,34,3,26,24,29,30,8,19,5,23,13,18,11,14,15,33,17,12,36,16,4,25/E:(8,9)(10,11)(12,13)(14,15)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;s17;s29;s30;d31;s32;d33;d30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2012 |
Area: | 761.482 |
Solvation: | -6.83585 |
Coulombic: | -63.2179 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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