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Chemical ID: 4137031

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O

Chemical ID:

4137031

Name [?]:

[4-[(2-hydroxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)O

InChi [?]:

InChI=1/C24H22N2O5/c1-2-30-20-14-10-19(11-15-20)24(29)31-21-12-8-17(9-13-21)16-25-26-23(28)22(27)18-6-4-3-5-7-18/h3-16,22,27H,2H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,26,30,15,17,6,8,14,18,5,9,19,16,25,7,4,13,24,22,10,20,21,31,23,11,3,12/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31cCCOCCCCCCCOOCCCCCCCNNCOCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;w19;s20;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₂O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0864
Area:	651.208
Solvation:	-6.19379
Coulombic:	-65.0802

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	418.442
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.65
LogP (Chemaxon):	4.25

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

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Chemical Mix	Source	External ID	Descriptor	Value