Chemical ID: 4659699

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCCOC)O
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

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Descriptor Annotations

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