ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6884319

Cc1c(cccc1Cl)NC(=O)c2ccc(cc2)OCC(=O)Nc3ccc(cc3)Oc4ccccc4

Chemical ID:

6884319

Name [?]:

N-(3-chloro-2-methyl-phenyl)-4-[(4-phenoxyphenyl)carbamoylmethoxy]benzamide

SMILES [?]:

Cc1c(cccc1Cl)NC(=O)c2ccc(cc2)OCC(=O)Nc3ccc(cc3)Oc4ccccc4

InChi [?]:

InChI=1/C28H23ClN2O4/c1-19-25(29)8-5-9-26(19)31-28(33)20-10-14-22(15-11-20)34-18-27(32)30-21-12-16-24(17-13-21)35-23-6-3-2-4-7-23/h2-17H,18H2,1H3,(H,30,32)(H,31,33)

InChi Info:

AuxInfo=1/1/N:1,33,32,34,5,31,35,6,4,13,17,24,28,14,16,25,27,19,2,12,23,15,30,26,7,3,20,10,8,22,9,21,11,18,29/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:35nCCCCCCCClNCOCCCCCCOCCONCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃ClN₂O₄
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7131
Area:	744.681
Solvation:	-5.9039
Coulombic:	-59.2294

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.946
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.97
LogP (Chemaxon):	5.7

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