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Chemical ID: 7018756
Chemical ID:
7018756
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cc(ccc3C)C
InChi [?]:
InChI=1/C29H38N2O5/c1-7-8-16-36-23-13-12-21(18-24(23)35-6)26-25(27(32)22-17-19(2)10-11-20(22)3)28(33)29(34)31(26)15-9-14-30(4)5/h10-13,17-18,26,33H,7-9,14-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,36,35,24,25,13,2,3,21,32,33,8,7,22,20,4,30,10,31,34,9,29,6,11,15,14,27,16,17,23,19,28,26,18,12,5/E:(4,5)/rA:36cCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCCC/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;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3876 |
Area: | 770.72 |
Solvation: | -6.88045 |
Coulombic: | -63.5026 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.2 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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