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Chemical ID: 7021122

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)Cc3ccccc3

Chemical ID:

7021122

Name [?]:

[2-ethoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C26H26N2O6/c1-4-33-24-14-19(17-27-28-25(29)15-18-8-6-5-7-9-18)10-12-22(24)34-26(30)20-11-13-21(31-2)23(16-20)32-3/h5-14,16-17H,4,15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,32,31,33,30,34,7,14,8,15,5,28,18,23,29,6,13,16,9,17,4,26,11,24,25,27,12,21,19,3,10/E:(6,7)(8,9)/rA:34nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₆
All Atoms:	60
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	9.29621
Area:	749.32
Solvation:	-9.43679
Coulombic:	-59.2033

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	462.495
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.94
LogP (Chemaxon):	4.17

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