ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6629598

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)c3ccc(cc3)OCC=C

Chemical ID:

6629598

Name [?]:

[4-[(4-allyloxybenzoyl)aminoiminomethyl]-2-ethoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)c3ccc(cc3)OCC=C

InChi [?]:

InChI=1/C29H30N2O6/c1-4-17-35-24-12-8-22(9-13-24)28(32)31-30-20-21-7-16-26(27(19-21)34-6-3)37-29(33)23-10-14-25(15-11-23)36-18-5-2/h4,7-16,19-20H,1,5-6,17-18H2,2-3H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:37,1,22,36,2,21,16,29,33,7,9,30,32,6,10,15,35,3,18,23,17,28,8,31,5,14,19,26,11,24,25,27,12,20,34,4,13/E:(8,9)(10,11)(12,13)(14,15)/rA:37nCCCOCCCCCCCOOCCCCCCOCCCNNCOCCCCCCOCCC/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;d29;s30;d31;d28s32;s31;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8594
Area:	810.942
Solvation:	-7.41413
Coulombic:	-64.1912

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	502.558
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	6.79
LogP (Chemaxon):	5.61

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