ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4944623

Chemical ID:

4944623

Name [?]:

4-[2-(3,4,5-trimethoxyphenyl)vinyl]phenol

SMILES [?]:

COc1cc(cc(c1OC)OC)C=Cc2ccc(cc2)O

InChi [?]:

InChI=1/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,10,14,13,16,20,17,19,4,6,15,5,18,3,7,8,21,2,11,9/E:(1,2)(6,7)(8,9)(10,11)(15,16)(19,20)/rA:21nCOCCCCCCOCOCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	5.09774
Area:	453.824
Solvation:	-6.24786
Coulombic:	-39.5976

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	286.322
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.59
LogP (Chemaxon):	3.22

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