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Chemical ID: 4472376

Chemical ID:

4472376

Name [?]:

4-[[2-[(2-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylamino]phenol

SMILES [?]:

CCOc1cccc(c1OCc2ccccc2Cl)CNc3ccc(cc3)O

InChi [?]:

InChI=1/C22H22ClNO3/c1-2-26-21-9-5-7-16(14-24-18-10-12-19(25)13-11-18)22(21)27-15-17-6-3-4-8-20(17)23/h3-13,24-25H,2,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,15,6,13,7,16,5,22,26,23,25,19,11,8,12,21,24,17,4,9,18,20,27,3,10/E:(10,11)(12,13)/rA:27nCCOCCCCCCOCCCCCCCClCNCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s8;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClNO₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7153
Area:	620.974
Solvation:	-4.80902
Coulombic:	-46.1025

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	383.868
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.87
LogP (Chemaxon):	5.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value