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Chemical ID: 6454298

CCOc1cc(ccc1OCC(=O)NCCc2ccccc2)C=C3C(=NN(C3=O)c4ccccc4Cl)C

Chemical ID:

6454298

Name [?]:

2-[4-[[1-(2-chlorophenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]methyl]-2-ethoxy-phenoxy]-N-phenethyl-acetamide

SMILES [?]:

CCOc1cc(ccc1OCC(=O)NCCc2ccccc2)C=C3C(=NN(C3=O)c4ccccc4Cl)C

InChi [?]:

InChI=1/C29H28ClN3O4/c1-3-36-27-18-22(17-23-20(2)32-33(29(23)35)25-12-8-7-11-24(25)30)13-14-26(27)37-19-28(34)31-16-15-21-9-5-4-6-10-21/h4-14,17-18H,3,15-16,19H2,1-2H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,37,2,20,19,21,33,32,18,22,34,31,7,8,16,15,23,5,11,25,17,6,24,35,30,9,4,12,28,36,14,26,27,13,29,3,10/E:(5,6)(9,10)/rA:37nCCOCCCCCCOCCONCCCCCCCCCCCNNCOCCCCCCClC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s6;w23;s24;d25;s26;s24s27;d28;s27;s30;d31;s32;d33;d30s34;s35;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈ClN₃O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0907
Area:	798.537
Solvation:	-7.87271
Coulombic:	-53.2713

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	518.003
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.41
LogP (Chemaxon):	5.4

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