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Chemical ID: 5738552

Chemical ID:

5738552

Name [?]:

2-[4-[3-oxo-3-(p-tolyl)prop-1-enyl]phenoxy]acetic acid

SMILES [?]:

Cc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OCC(=O)O

InChi [?]:

InChI=1/C18H16O4/c1-13-2-7-15(8-3-13)17(19)11-6-14-4-9-16(10-5-14)22-12-18(20)21/h2-11H,12H2,1H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,7,13,17,11,4,6,14,16,10,19,2,12,5,15,8,20,9,21,22,18/E:(2,3)(4,5)(7,8)(9,10)(20,21)/rA:22nCCCCCCCCOCCCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆O₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00831
Area:	510.446
Solvation:	-4.75283
Coulombic:	-44.1108

Bond Count [?]

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

Chemical Properties

Molecular Weight:	296.317
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.58
LogP (Chemaxon):	3.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value