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Chemical ID: 5878921

CCCCOc1ccc(cc1)C(=O)Oc2cc(nn2c3ccc(cc3)F)c4ccccc4

Chemical ID:

5878921

Name [?]:

[2-(4-fluorophenyl)-5-phenyl-pyrazol-3-yl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2cc(nn2c3ccc(cc3)F)c4ccccc4

InChi [?]:

InChI=1/C26H23FN2O3/c1-2-3-17-31-23-15-9-20(10-16-23)26(30)32-25-18-24(19-7-5-4-6-8-19)28-29(25)22-13-11-21(27)12-14-22/h4-16,18H,2-3,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,30,29,31,28,32,8,10,22,24,21,25,7,11,4,16,27,9,23,20,6,17,15,12,26,18,19,13,5,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCOCCCCCCCOOCCCNNCCCCCCFCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s23;s17;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃FN₂O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1294
Area:	682.336
Solvation:	-3.92897
Coulombic:	-40.3236

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.471
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	7.44
LogP (Chemaxon):	6.35

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