Chemical ID: 7024560

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CC3CCCO3)O)C(=O)c4ccc(cc4)C
Chemical ID:
7024560
Name [?]:
5-(4-butoxyphenyl)-3-hydroxy-4-(4-methylbenzoyl)-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CC3CCCO3)O)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C27H31NO5/c1-3-4-15-32-21-13-11-19(12-14-21)24-23(25(29)20-9-7-18(2)8-10-20)26(30)27(31)28(24)17-22-6-5-16-33-22/h7-14,22,24,30H,3-6,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,21,20,29,31,28,32,8,10,7,11,4,22,18,30,9,27,6,19,13,12,25,14,15,17,26,24,16,5,23/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s19s22;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31NO5
All Atoms:64
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:11.1617
Area:714.443
Solvation:-6.69941
Coulombic:-58.9838
Bond Count [?]
All:36
Single:27
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:449.539
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.25
LogP (Chemaxon):3.88

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Experimental Annotations

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Descriptor Annotations

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