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Chemical ID: 7103305

COc1cccc(c1OCc2ccc(cc2)Cl)CNCc3ccc4c(c3)OCO4

Chemical ID:

7103305

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-1-[2-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-methanamine

SMILES [?]:

COc1cccc(c1OCc2ccc(cc2)Cl)CNCc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C23H22ClNO4/c1-26-21-4-2-3-18(23(21)27-14-16-5-8-19(24)9-6-16)13-25-12-17-7-10-20-22(11-17)29-15-28-20/h2-11,25H,12-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,5,6,4,12,16,22,13,15,23,26,20,18,10,28,11,21,7,14,24,3,25,8,17,19,2,9,29,27/E:(5,6)(8,9)/rA:29nCOCCCCCCOCCCCCCCClCNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s7;s18;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂ClNO₄
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.064
Area:	643.479
Solvation:	-6.02293
Coulombic:	-42.9417

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.878
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.89
LogP (Chemaxon):	4.82

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value