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Chemical ID: 6164591

Cc1ccc(cc1)OCCOc2ccc(cc2OC)C=C3C(=NN(C3=O)c4ccccc4)C

Chemical ID:

6164591

Name [?]:

4-[[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylene]-5-methyl-2-phenyl-pyrazol-3-one

SMILES [?]:

Cc1ccc(cc1)OCCOc2ccc(cc2OC)C=C3C(=NN(C3=O)c4ccccc4)C

InChi [?]:

InChI=1/C27H26N2O4/c1-19-9-12-23(13-10-19)32-15-16-33-25-14-11-21(18-26(25)31-3)17-24-20(2)28-29(27(24)30)22-7-5-4-6-8-22/h4-14,17-18H,15-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,19,30,29,31,28,32,3,7,14,4,6,13,9,10,20,16,2,22,15,27,5,21,12,17,25,23,24,26,18,8,11/E:(5,6)(7,8)(9,10)(12,13)/rA:33nCCCCCCCOCCOCCCCCCOCCCCNNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s23;s21s24;d25;s24;s27;d28;s29;d30;d27s31;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96723
Area:	697.186
Solvation:	-7.46242
Coulombic:	-39.2779

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.506
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.36
LogP (Chemaxon):	5.67

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