Chemical ID: 7035700

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F
Chemical ID:
7035700
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-4-(4-fluorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C28H28FNO6/c1-3-5-14-36-22-13-10-19(16-23(22)34-4-2)25-24(26(31)18-8-11-20(29)12-9-18)27(32)28(33)30(25)17-21-7-6-15-35-21/h6-13,15-16,25,32H,3-5,14,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,13,3,24,23,31,35,8,32,34,7,4,25,10,21,30,9,33,22,6,11,16,15,28,17,18,36,20,29,27,19,12,26,5/E:(8,9)(11,12)/rA:36cCCCCOCCCCCCOCCCCCCONCCCCCOOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;d22;s23;d24;s22s25;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28FNO6
All Atoms:64
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:8.92616
Area:747.465
Solvation:-9.76047
Coulombic:-66.8858
Bond Count [?]
All:39
Single:28
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:493.523
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.1
LogP (Chemaxon):4.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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