Chemical ID: 7201904

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+]4CCOCC4)O
Chemical ID:
7201904
Name [?]:
5-(4-fluorophenyl)-3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C28H33FN2O5/c1-3-15-36-22-9-10-23(19(2)18-22)26(32)24-25(20-5-7-21(29)8-6-20)31(28(34)27(24)33)12-4-11-30-13-16-35-17-14-30/h5-10,18,25,33H,3-4,11-17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,28,21,25,22,24,6,7,29,27,31,35,3,32,34,10,9,20,23,5,8,14,19,12,15,16,26,30,18,13,36,17,33,4/E:(5,6)(7,8)(13,14)(16,17)/rA:36cCCCOCCCCCCCCOCCCONCCCCCCCFCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s31;s32;s33;s30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34FN2O5+
All Atoms:70
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:-22.7564
Area:695.777
Solvation:-40.1508
Coulombic:-28.0333
Bond Count [?]
All:39
Single:30
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:497.578
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.3
LogP (Chemaxon):1.12

Name Annotations

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Descriptor Annotations

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