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Chemical ID: 7021104

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccccc3O

Chemical ID:

7021104

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccccc3O

InChi [?]:

InChI=1/C25H24N2O7/c1-4-33-23-13-16(15-26-27-24(29)18-7-5-6-8-19(18)28)9-11-21(23)34-25(30)17-10-12-20(31-2)22(14-17)32-3/h5-15,28H,4H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,30,31,29,32,7,14,8,15,5,18,23,6,13,28,33,16,9,17,4,26,11,24,25,34,27,12,21,19,3,10/rA:34nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCCCCCO/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;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₂O₇
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.37061
Area:	736.43
Solvation:	-10.0401
Coulombic:	-75.5638

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.467
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.15
LogP (Chemaxon):	4.42

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