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Chemical ID: 6318107

Chemical ID:

6318107

Name [?]:

4-[4-(2-methylphenoxy)phenyl]amino-4-oxo-but-2-enoic acid

SMILES [?]:

Cc1ccccc1Oc2ccc(cc2)NC(=O)C=CC(=O)O

InChi [?]:

InChI=1/C17H15NO4/c1-12-4-2-3-5-15(12)22-14-8-6-13(7-9-14)18-16(19)10-11-17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,4,5,3,6,11,13,10,14,18,19,2,12,9,7,16,20,15,17,21,22,8/E:(6,7)(8,9)(20,21)/rA:22nCCCCCCCOCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;w18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.76729
Area:	495.91
Solvation:	-4.63045
Coulombic:	-54.1739

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.305
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.65
LogP (Chemaxon):	3.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value