ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6526130

Chemical ID:

6526130

Name [?]:

N-[2-(4-fluorophenyl)ethyl]-3,4,5-trimethoxy-benzamide

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)NCCc2ccc(cc2)F

InChi [?]:

InChI=1/C18H20FNO4/c1-22-15-10-13(11-16(23-2)17(15)24-3)18(21)20-9-8-12-4-6-14(19)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,12,10,19,23,20,22,17,16,4,6,18,5,21,3,7,8,13,24,15,14,2,11,9/E:(1,2)(4,5)(6,7)(10,11)(15,16)(22,23)/rA:24nCOCCCCCCOCOCCONCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀FNO₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	6.44461
Area:	551.151
Solvation:	-7.33417
Coulombic:	-47.07

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	333.354
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.8
LogP (Chemaxon):	2.35

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