ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5574819

COc1cc(ccc1OCc2ccccc2)CCC(=O)NCCc3ccc(c(c3)OC)OCc4ccccc4

Chemical ID:

5574819

Name [?]:

3-(4-benzyloxy-3-methoxy-phenyl)-N-[2-(4-benzyloxy-3-methoxy-phenyl)ethyl]propanamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)CCC(=O)NCCc3ccc(c(c3)OC)OCc4ccccc4

InChi [?]:

InChI=1/C33H35NO5/c1-36-31-21-25(13-16-29(31)38-23-27-9-5-3-6-10-27)15-18-33(35)34-20-19-26-14-17-30(32(22-26)37-2)39-24-28-11-7-4-8-12-28/h3-14,16-17,21-22H,15,18-20,23-24H2,1-2H3,(H,34,35)

InChi Info:

AuxInfo=1/1/N:1,31,14,37,13,15,36,38,12,16,35,39,6,25,17,7,26,18,23,22,4,29,10,33,5,24,11,34,8,27,3,28,19,21,20,2,30,9,32/E:(5,6)(7,8)(9,10)(11,12)/rA:39nCOCCCCCCOCCCCCCCCCCONCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₅NO₅
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6383
Area:	865.958
Solvation:	-10.0107
Coulombic:	-52.5136

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	525.635
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.82
LogP (Chemaxon):	6.03

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