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Chemical ID: 6629033

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)F

Chemical ID:

6629033

Name [?]:

[4-[[2-(4-fluorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)F

InChi [?]:

InChI=1/C26H25FN2O6/c1-3-14-33-21-9-5-19(6-10-21)26(31)35-23-13-4-18(15-24(23)32-2)16-28-29-25(30)17-34-22-11-7-20(27)8-12-22/h4-13,15-16H,3,14,17H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,21,2,16,7,9,31,33,6,10,30,34,15,3,18,22,27,17,8,32,5,29,14,19,25,11,35,23,24,26,12,20,4,28,13/E:(5,6)(7,8)(9,10)(11,12)/rA:35nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅FN₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14223
Area:	753.883
Solvation:	-9.70483
Coulombic:	-63.6328

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	480.485
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.68
LogP (Chemaxon):	4.69

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