ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6882184

Cc1cc(ccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl)Cl

Chemical ID:

6882184

Name [?]:

N-(4-chloro-2-methyl-phenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-prop-2-enamide

SMILES [?]:

Cc1cc(ccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl)Cl

InChi [?]:

InChI=1/C24H20Cl3NO3/c1-15-12-17(25)8-9-21(15)28-24(29)11-7-16-6-10-22(23(13-16)30-2)31-14-18-19(26)4-3-5-20(18)27/h3-13H,14H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,20,26,25,27,14,12,5,6,15,11,3,18,22,2,13,4,23,24,28,7,16,17,9,31,30,29,8,10,19,21/E:(4,5)(19,20)(26,27)/rA:31nCCCCCCCNCOCCCCCCCCOCOCCCCCCCClClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;s23;d24;s25;d26;d23s27;s28;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀Cl₃NO₃
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6
Area:	693.732
Solvation:	-5.74333
Coulombic:	-38.217

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	476.779
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.63
LogP (Chemaxon):	6.34

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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