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Chemical ID: 5841458

CCOc1cc(ccc1OCc2ccc(cc2Cl)Cl)C=C3C(=NN(C3=O)c4ccccc4)O

Chemical ID:

5841458

Name [?]:

4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]-5-hydroxy-2-phenyl-pyrazol-3-one

SMILES [?]:

CCOc1cc(ccc1OCc2ccc(cc2Cl)Cl)C=C3C(=NN(C3=O)c4ccccc4)O

InChi [?]:

InChI=1/C25H20Cl2N2O4/c1-2-32-23-13-16(8-11-22(23)33-15-17-9-10-18(26)14-21(17)27)12-20-24(30)28-29(25(20)31)19-6-4-3-5-7-19/h3-14H,2,15H2,1H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,31,28,32,7,13,14,8,20,5,16,11,6,12,15,27,21,17,9,4,22,25,19,18,23,24,33,26,3,10/E:(4,5)(6,7)/rA:33nCCOCCCCCCOCCCCCCCClClCCCNNCOCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;s6;w20;s21;d22;s23;s21s24;d25;s24;s27;d28;s29;d30;d27s31;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀Cl₂N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9711
Area:	717.769
Solvation:	-4.9731
Coulombic:	-52.1121

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	483.343
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.48
LogP (Chemaxon):	5.85

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

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Chemical Mix	Source	External ID	Descriptor	Value