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Chemical ID: 7015964
Chemical ID:
7015964
Name [?]:
4-(3-butoxybenzoyl)-5-(3,4-dichlorophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCN(CC)CC)O
InChi [?]:
InChI=1/C27H32Cl2N2O4/c1-4-7-15-35-20-10-8-9-19(16-20)25(32)23-24(18-11-12-21(28)22(29)17-18)31(27(34)26(23)33)14-13-30(5-2)6-3/h8-12,16-17,24,33H,4-7,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,34,2,31,33,3,8,9,7,21,22,29,28,4,11,25,20,10,6,23,24,14,19,12,15,16,27,26,30,18,13,35,17,5/E:(2,3)(5,6)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCClClCCNCCCCO/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;s24;s23;s18;s28;s29;s30;s31;s30;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32Cl2N2O4 |
All Atoms: | 67 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5541 |
Area: | 800.551 |
Solvation: | -5.45966 |
Coulombic: | -57.2243 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 519.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.41 |
LogP (Chemaxon): | 2.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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