ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6629615

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc4c3cccc4

Chemical ID:

6629615

Name [?]:

[2-ethoxy-4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc4c3cccc4

InChi [?]:

InChI=1/C31H30N2O6/c1-3-18-37-25-15-13-24(14-16-25)31(35)39-28-17-12-22(19-29(28)36-4-2)20-32-33-30(34)21-38-27-11-7-9-23-8-5-6-10-26(23)27/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,33,34)

InChi Info:

AuxInfo=1/1/N:1,22,2,21,38,37,32,39,33,36,31,16,7,9,6,10,15,3,18,23,28,17,34,8,5,35,30,14,19,26,11,24,25,27,12,20,4,29,13/E:(13,14)(15,16)/rA:39nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;d36;s37;s34d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₀N₂O₆
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0736
Area:	831.527
Solvation:	-8.71461
Coulombic:	-62.4597

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	526.58
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	7.21
LogP (Chemaxon):	5.9

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