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Chemical ID: 4734114

Chemical ID:

4734114

Name [?]:

methyl 2-[4-(3-oxo-3-phenyl-prop-1-enyl)phenoxy]acetate

SMILES [?]:

COC(=O)COc1ccc(cc1)C=CC(=O)c2ccccc2

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,9,11,13,8,12,14,5,10,17,7,15,3,16,4,2,6/E:(3,4)(5,6)(7,8)(10,11)/rA:22nCOCOCOCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.12509
Area:	510.906
Solvation:	-4.64757
Coulombic:	-36.8275

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	296.317
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.47
LogP (Chemaxon):	3.33

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