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Chemical ID: 4376022

CCOc1cc(ccc1OCc2ccccc2F)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)O

Chemical ID:

4376022

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OCc2ccccc2F)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,14,15,13,16,7,30,34,31,33,8,19,5,11,6,12,29,32,20,17,9,4,21,27,24,18,23,26,35,22,28,25,3,10/E:(8,9)(10,11)/rA:35nCCOCCCCCCOCCCCCCCFCCCONCONCOCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s6;w19;s20;d21;s21;s23;d24;s24;s20s26;d27;s26;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.86616
Area:	699.362
Solvation:	-7.6179
Coulombic:	-83.1368

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	476.453
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.85
LogP (Chemaxon):	4.09

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value