Chemical ID: 7035732

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
Chemical ID:
7035732
Name [?]:
5-(3-ethoxy-4-pentoxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C30H31FN2O5/c1-3-5-6-16-38-24-14-11-22(17-25(24)37-4-2)27-26(28(34)21-9-12-23(31)13-10-21)29(35)30(36)33(27)19-20-8-7-15-32-18-20/h7-15,17-18,27,35H,3-6,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,4,25,24,33,37,9,34,36,8,26,5,11,28,22,23,32,10,35,7,12,17,16,30,18,19,38,27,21,31,29,20,13,6/E:(9,10)(12,13)/rA:38cCCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H31FN2O5
All Atoms:69
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:10.8179
Area:788.87
Solvation:-8.9038
Coulombic:-65.8334
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:518.576
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.72
LogP (Chemaxon):3.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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