ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5186313

CC(C)c1ccc(cc1)OCC(=O)Nc2cc(ccc2OC)NC(=O)c3ccco3

Chemical ID:

5186313

Name [?]:

N-[3-[2-(4-isopropylphenoxy)acetyl]amino-4-methoxy-phenyl]furan-2-carboxamide

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)Nc2cc(ccc2OC)NC(=O)c3ccco3

InChi [?]:

InChI=1/C23H24N2O5/c1-15(2)16-6-9-18(10-7-16)30-14-22(26)25-19-13-17(8-11-20(19)28-3)24-23(27)21-5-4-12-29-21/h4-13,15H,14H2,1-3H3,(H,24,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,3,22,28,27,5,9,18,6,8,19,29,16,11,2,4,17,7,15,20,26,12,24,23,14,13,25,21,30,10/E:(1,2)(6,7)(9,10)/rA:30nCCCCCCCCCOCCONCCCCCCOCNCOCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;s23;d24;s24;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5207
Area:	664.371
Solvation:	-6.08856
Coulombic:	-65.9866

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.447
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.67
LogP (Chemaxon):	3.82

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