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Chemical ID: 7015057
Chemical ID:
7015057
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCCC)CCCN(C)C)O
InChi [?]:
InChI=1/C29H38N2O5/c1-5-7-19-36-24-11-8-10-22(20-24)27(32)25-26(21-12-14-23(15-13-21)35-18-6-2)31(29(34)28(25)33)17-9-16-30(3)4/h8,10-15,20,26,33H,5-7,9,16-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,34,35,2,28,3,8,31,9,7,21,25,22,24,32,30,27,4,11,20,10,23,6,14,19,12,15,16,33,18,13,36,17,26,5/E:(3,4)(12,13)(14,15)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;s28;s18;s30;s31;s32;s33;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4493 |
Area: | 814.383 |
Solvation: | -6.91026 |
Coulombic: | -63.4824 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.37 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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