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Chemical ID: 4349241

Chemical ID:

4349241

Name [?]:

[3-(2-methoxyphenyl)-4-oxo-chromen-7-yl] butanoate

SMILES [?]:

CCCC(=O)Oc1ccc2c(c1)occ(c2=O)c3ccccc3OC

InChi [?]:

InChI=1/C20H18O5/c1-3-6-19(21)25-13-9-10-15-18(11-13)24-12-16(20(15)22)14-7-4-5-8-17(14)23-2/h4-5,7-12H,3,6H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,20,21,3,19,22,8,9,12,14,7,18,10,15,23,11,4,16,5,17,24,13,6/rA:25nCCCCOOCCCCCCOCCCOCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s10s15;d16;s15;s18;d19;s20;d21;d18s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈O₅
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.24614
Area:	550.039
Solvation:	-4.50485
Coulombic:	-41.5619

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	338.354
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.06
LogP (Chemaxon):	4.13

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