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Chemical ID: 4334495

COc1cc(ccc1OCc2ccc(cc2)C(=O)O)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)F

Chemical ID:

4334495

Name [?]:

4-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]methyl]benzoic acid

SMILES [?]:

COc1cc(ccc1OCc2ccc(cc2)C(=O)O)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C26H19FN2O7/c1-35-22-13-16(4-11-21(22)36-14-15-2-5-17(6-3-15)25(32)33)12-20-23(30)28-26(34)29(24(20)31)19-9-7-18(27)8-10-19/h2-13H,14H2,1H3,(H,32,33)(H,28,30,34)

InChi Info:

AuxInfo=1/1/N:1,12,16,6,13,15,32,34,31,35,7,20,4,10,11,5,14,33,30,21,8,3,22,28,17,25,36,24,27,23,29,18,19,26,2,9/E:(2,3)(5,6)(7,8)(9,10)(32,33)/rA:36nCOCCCCCCOCCCCCCCCOOCCCONCONCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;w20;s21;d22;s22;s24;d25;s25;s21s27;d28;s27;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₉FN₂O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	9.23837
Area:	713.345
Solvation:	-8.59524
Coulombic:	-93.3268

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	490.437
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.45
LogP (Chemaxon):	3.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value