ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4143300

Cc1ccc(c(c1)OCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])C(C)(C)C

Chemical ID:

4143300

Name [?]:

N-(2-methoxy-4-nitro-phenyl)-2-(5-methyl-2-tert-butyl-phenoxy)-acetamide

SMILES [?]:

Cc1ccc(c(c1)OCC(=O)Nc2ccc(cc2OC)[N+](=O)[O-])C(C)(C)C

InChi [?]:

InChI=1/C20H24N2O5/c1-13-6-8-15(20(2,3)4)17(10-13)27-12-19(23)21-16-9-7-14(22(24)25)11-18(16)26-5/h6-11H,12H2,1-5H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,25,26,27,20,3,15,4,14,7,17,9,2,16,5,13,6,18,10,24,12,21,11,22,23,19,8/E:(2,3,4)(24,25)/CRV:22.5/rA:27nCCCCCCCOCCONCCCCCCOCN+OO-CCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;d21;s21;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₂O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.59656
Area:	595.676
Solvation:	-9.29534
Coulombic:	-47.6928

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	372.415
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.4
LogP (Chemaxon):	4.67

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