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Chemical ID: 4334426

COc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCc4ccccc4F)C(=O)NC2=O

Chemical ID:

4334426

Name [?]:

5-[[4-[(2-fluorophenyl)methoxy]-3-methoxy-phenyl]methylene]-1-(4-methoxyphenyl)-hexahydropyrimidine-2,4,6-trione

SMILES [?]:

COc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCc4ccccc4F)C(=O)NC2=O

InChi [?]:

InChI=1/C26H21FN2O6/c1-33-19-10-8-18(9-11-19)29-25(31)20(24(30)28-26(29)32)13-16-7-12-22(23(14-16)34-2)35-15-17-5-3-4-6-21(17)27/h3-14H,15H2,1-2H3,(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,21,26,27,25,28,15,5,7,4,8,16,13,19,23,14,24,6,3,12,29,17,18,31,10,34,30,33,9,32,11,35,2,20,22/E:(8,9)(10,11)/rA:35nCOCCCCCCNCOCCCCCCCCOCOCCCCCCCFCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;s24;d25;s26;d27;d24s28;s29;s12;d31;s31;s9s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁FN₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.13162
Area:	690.588
Solvation:	-8.13309
Coulombic:	-74.1285

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	476.453
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.75
LogP (Chemaxon):	3.78

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value