ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5439823

Chemical ID:

5439823

Name [?]:

(4-ethylphenyl)carbamoylmethyl 4-methoxybenzoate

SMILES [?]:

CCc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)OC

InChi [?]:

InChI=1/C18H19NO4/c1-3-13-4-8-15(9-5-13)19-17(20)12-23-18(21)14-6-10-16(22-2)11-7-14/h4-11H,3,12H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,2,4,8,17,21,5,7,18,20,12,3,16,6,19,10,14,9,11,15,22,13/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCCCCCNCOCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉NO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14203
Area:	546.13
Solvation:	-4.51122
Coulombic:	-48.5104

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	313.348
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.51
LogP (Chemaxon):	3.29

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