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Chemical ID: 4676586

Chemical ID:

4676586

Name [?]:

diethyl 2-(anilinomethylene)propanedioate

SMILES [?]:

CCOC(=O)C(=CNc1ccccc1)C(=O)OCC

InChi [?]:

InChI=1/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,2,18,12,11,13,10,14,7,9,6,4,15,8,5,16,3,17/E:(1,2)(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/rA:19nCCOCOCCNCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s6;d15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇NO₄
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.05126
Area:	469.927
Solvation:	-2.69692
Coulombic:	-50.5037

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	263.289
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.74
LogP (Chemaxon):	1.93

Name Annotations

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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