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Chemical ID: 4482876

Chemical ID:

4482876

Name [?]:

methyl 4-(3-phenylpropanoyloxy)benzoate

SMILES [?]:

COC(=O)c1ccc(cc1)OC(=O)CCc2ccccc2

InChi [?]:

InChI=1/C17H16O4/c1-20-17(19)14-8-10-15(11-9-14)21-16(18)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,19,18,20,17,21,15,6,10,7,9,14,16,5,8,12,3,13,4,2,11/E:(3,4)(5,6)(8,9)(10,11)/rA:21nCOCOCCCCCCOCOCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆O₄
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.96574
Area:	510.442
Solvation:	-2.7953
Coulombic:	-39.5683

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	284.307
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.44
LogP (Chemaxon):	3.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value