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Chemical ID: 4659699
Chemical ID:
4659699
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-5-(3,4-dichlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCCOC)O
InChi [?]:
InChI=1/C26H29Cl2NO5/c1-4-5-13-34-21-10-8-18(14-16(21)2)24(30)22-23(17-7-9-19(27)20(28)15-17)29(11-6-12-33-3)26(32)25(22)31/h7-10,14-15,23,31H,4-6,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,33,2,3,30,22,8,23,7,29,31,4,10,26,11,21,9,24,25,6,15,20,13,16,17,28,27,19,14,34,18,32,5/rA:34cCCCCOCCCCCCCCOCCCONCCCCCCCClClCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s24;s19;s29;s30;s31;s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29Cl2NO5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8544 |
Area: | 782.713 |
Solvation: | -6.71345 |
Coulombic: | -59.332 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 506.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.1 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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