ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6875620

Cc1c(cccc1Cl)NC(=O)COc2ccc(cc2)C(=O)Nc3c(cccc3C(C)C)C(C)C

Chemical ID:

6875620

Name [?]:

4-[(3-chloro-2-methyl-phenyl)carbamoylmethoxy]-N-(2,6-diisopropylphenyl)-benzamide

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)COc2ccc(cc2)C(=O)Nc3c(cccc3C(C)C)C(C)C

InChi [?]:

InChI=1/C28H31ClN2O3/c1-17(2)22-8-6-9-23(18(3)4)27(22)31-28(33)20-12-14-21(15-13-20)34-16-26(32)30-25-11-7-10-24(29)19(25)5/h6-15,17-18H,16H2,1-5H3,(H,30,32)(H,31,33)

InChi Info:

AuxInfo=1/1/N:30,31,33,34,1,26,5,27,25,6,4,16,18,15,19,12,29,32,2,17,14,28,24,7,3,10,23,20,8,9,22,11,21,13/E:(1,2,3,4)(8,9)(12,13)(14,15)(17,18)(22,23)/rA:34nCCCCCCCClNCOCOCCCCCCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;s29;s24;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁ClN₂O₃
All Atoms:	65
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5438
Area:	744.211
Solvation:	-5.06148
Coulombic:	-51.9579

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.01
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.88
LogP (Chemaxon):	5.35

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