ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6017070

CCc1ccc(cc1)C(=O)N(CCCOCC)CC(=O)N(Cc2ccc(cc2)F)Cc3ccco3

Chemical ID:

6017070

Name [?]:

N-(3-ethoxypropyl)-4-ethyl-N-[[(4-fluorophenyl)methyl-(2-furylmethyl)carbamoyl]methyl]benzamide

SMILES [?]:

CCc1ccc(cc1)C(=O)N(CCCOCC)CC(=O)N(Cc2ccc(cc2)F)Cc3ccco3

InChi [?]:

InChI=1/C28H33FN2O4/c1-3-22-8-12-24(13-9-22)28(33)30(16-6-17-34-4-2)21-27(32)31(20-26-7-5-18-35-26)19-23-10-14-25(29)15-11-23/h5,7-15,18H,3-4,6,16-17,19-21H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,16,33,13,32,4,8,24,28,5,7,25,27,12,14,34,22,30,18,3,23,6,26,31,19,9,29,11,21,20,10,15,35/E:(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCCONCCCOCCCCONCCCCCCCFCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s16;s11;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s21;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃FN₂O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3039
Area:	712.018
Solvation:	-6.49654
Coulombic:	-53.9972

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	480.571
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.65
LogP (Chemaxon):	4.1

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