ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5603746

Chemical ID:

5603746

Name [?]:

N-(3-methoxyphenyl)-3-(5-phenyl-2-furyl)-prop-2-enamide

SMILES [?]:

COc1cccc(c1)NC(=O)C=Cc2ccc(o2)c3ccccc3

InChi [?]:

InChI=1/C20H17NO3/c1-23-18-9-5-8-16(14-18)21-20(22)13-11-17-10-12-19(24-17)15-6-3-2-4-7-15/h2-14H,1H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,5,20,24,6,4,15,13,16,12,8,19,7,14,3,17,10,9,11,2,18/E:(3,4)(6,7)/rA:24nCOCCCCCCNCOCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇NO₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17335
Area:	517.224
Solvation:	-4.75724
Coulombic:	-35.972

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.354
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.83
LogP (Chemaxon):	3.84

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