ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4159834

CC(C)(c1ccccc1)c2ccc(cc2)OCC(=O)Nc3ccc(cc3)C(=O)O

Chemical ID:

4159834

Name [?]:

4-[2-[4-(1-methyl-1-phenyl-ethyl)phenoxy]acetyl]aminobenzoic acid

SMILES [?]:

CC(C)(c1ccccc1)c2ccc(cc2)OCC(=O)Nc3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C24H23NO4/c1-24(2,18-6-4-3-5-7-18)19-10-14-21(15-11-19)29-16-22(26)25-20-12-8-17(9-13-20)23(27)28/h3-15H,16H2,1-2H3,(H,25,26)(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,3,7,6,8,5,9,23,25,11,15,22,26,12,14,17,24,4,10,21,13,18,27,2,20,19,28,29,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(27,28)/rA:29nCCCCCCCCCCCCCCCOCCONCCCCCCCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s2;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃NO₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6222
Area:	631.184
Solvation:	-5.15742
Coulombic:	-58.2421

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	389.444
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.6
LogP (Chemaxon):	5.52

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