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Chemical ID: 7035849
Chemical ID:
7035849
Name [?]:
5-(3-butoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H28N2O5/c1-3-4-15-35-23-9-5-8-21(16-23)25-24(26(31)20-10-12-22(34-2)13-11-20)27(32)28(33)30(25)18-19-7-6-14-29-17-19/h5-14,16-17,25,32H,3-4,15,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,35,2,3,8,21,20,9,7,29,33,30,32,22,4,11,24,18,19,28,10,31,6,13,12,26,14,15,23,17,27,25,16,34,5/E:(10,11)(12,13)/rA:35cCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O5 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4419 |
Area: | 734.589 |
Solvation: | -6.92281 |
Coulombic: | -63.0076 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 472.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.84 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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