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Chemical ID: 7017565
Chemical ID:
7017565
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-5-(3,4-dichlorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)Cc4ccccc4)O
InChi [?]:
InChI=1/C28H25Cl2NO4/c1-2-3-14-35-21-11-7-10-20(15-21)26(32)24-25(19-12-13-22(29)23(30)16-19)31(28(34)27(24)33)17-18-8-5-4-6-9-18/h4-13,15-16,25,33H,2-3,14,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,32,31,33,8,30,34,9,7,21,22,4,11,25,28,29,20,10,6,23,24,14,19,12,15,16,27,26,18,13,35,17,5/E:(5,6)(8,9)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCClClCCCCCCCO/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;d30;s31;d32;d29s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25Cl2NO4 |
All Atoms: | 60 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6384 |
Area: | 758.741 |
Solvation: | -5.33016 |
Coulombic: | -53.7764 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.42 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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