Chemical ID: 7035106

CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
Chemical ID:
7035106
Name [?]:
4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H26ClNO5/c1-17(2)12-14-34-21-6-3-5-19(15-21)24-23(25(30)18-8-10-20(28)11-9-18)26(31)27(32)29(24)16-22-7-4-13-33-22/h3-11,13,15,17,24,31H,12,14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,9,22,10,8,21,29,33,30,32,4,23,5,12,19,2,28,11,31,7,20,14,13,26,15,16,34,18,27,25,17,24,6/E:(1,2)(8,9)(10,11)/rA:34cCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;d20;s21;d22;s20s23;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26ClNO5
All Atoms:60
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.9791
Area:735.913
Solvation:-6.4187
Coulombic:-58.5848
Bond Count [?]
All:37
Single:26
Double:11
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:479.952
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.0
LogP (Chemaxon):4.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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