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Chemical ID: 6631398

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)CC

Chemical ID:

6631398

Name [?]:

[4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)CC

InChi [?]:

InChI=1/C27H28N2O5/c1-3-17-32-23-15-9-22(10-16-23)27(31)34-25-13-7-21(8-14-25)18-28-29-26(30)19-33-24-11-5-20(4-2)6-12-24/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,34,2,33,29,31,16,18,7,9,28,32,15,19,6,10,3,20,25,30,17,8,5,27,14,23,11,21,22,24,12,4,26,13/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7467
Area:	768.704
Solvation:	-7.47094
Coulombic:	-54.1873

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	460.522
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.77
LogP (Chemaxon):	5.67

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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