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Chemical ID: 7014944
Chemical ID:
7014944
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C28H36N2O6/c1-6-7-16-36-22-13-12-19(18-23(22)35-5)25-24(26(31)20-10-8-11-21(17-20)34-4)27(32)28(33)30(25)15-9-14-29(2)3/h8,10-13,17-18,25,32H,6-7,9,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,24,25,36,13,2,3,31,21,30,32,8,7,22,20,4,34,10,9,29,33,6,11,15,14,27,16,17,23,19,28,26,18,35,12,5/E:(2,3)/rA:36cCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O6 |
All Atoms: | 72 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5804 |
Area: | 788.21 |
Solvation: | -9.12483 |
Coulombic: | -68.8547 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.24 |
LogP (Chemaxon): | -0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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