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Chemical ID: 7015066
Chemical ID:
7015066
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C29H38N2O4/c1-6-7-18-35-24-11-8-10-23(19-24)27(32)25-26(22-14-12-21(13-15-22)20(2)3)31(29(34)28(25)33)17-9-16-30(4)5/h8,10-15,19-20,26,33H,6-7,9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,28,33,34,2,3,8,30,9,7,22,24,21,25,31,29,4,11,26,23,20,10,6,14,19,12,15,16,32,18,13,35,17,5/E:(2,3)(4,5)(12,13)(14,15)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCO/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;s26;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O4 |
All Atoms: | 73 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1102 |
Area: | 786.766 |
Solvation: | -5.55899 |
Coulombic: | -57.1299 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.08 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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