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Chemical ID: 6834931

Chemical ID:

6834931

Name [?]:

(3,5-dimethylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate

SMILES [?]:

CCOc1ccc(cc1OCC)C=CC(=O)Oc2cc(cc(c2)C)C

InChi [?]:

InChI=1/C21H24O4/c1-5-23-19-9-7-17(14-20(19)24-6-2)8-10-21(22)25-18-12-15(3)11-16(4)13-18/h7-14H,5-6H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,24,25,2,11,6,13,5,14,21,23,19,8,22,20,7,18,4,9,15,16,3,10,17/E:(3,4)(12,13)(15,16)/rA:25nCCOCCCCCCOCCCCCOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄O₄
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	8.93451
Area:	551.061
Solvation:	-4.84201
Coulombic:	-35.2718

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	340.413
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.08
LogP (Chemaxon):	4.98

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