ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7470907

Chemical ID:

7470907

Name [?]:

(2-formyl-6-methoxy-phenyl) 3-(p-tolyl)prop-2-enoate

SMILES [?]:

Cc1ccc(cc1)C=CC(=O)Oc2c(cccc2OC)C=O

InChi [?]:

InChI=1/C18H16O4/c1-13-6-8-14(9-7-13)10-11-17(20)22-18-15(12-19)4-3-5-16(18)21-2/h3-12H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,16,15,17,3,7,4,6,8,9,21,2,5,14,18,10,13,22,11,19,12/E:(6,7)(8,9)/rA:22nCCCCCCCCCCOOCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s14;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆O₄
All Atoms:	38
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.64146
Area:	513.733
Solvation:	-4.20188
Coulombic:	-35.6194

Bond Count [?]

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

Chemical Properties

Molecular Weight:	296.317
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.58
LogP (Chemaxon):	3.76

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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