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Chemical ID: 4566404

Chemical ID:

4566404

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C19H16O5/c1-3-18(20)24-12-8-9-14-17(10-12)23-11-15(19(14)21)13-6-4-5-7-16(13)22-2/h4-11H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,19,20,18,21,7,8,11,13,6,17,9,14,22,10,3,15,4,16,23,12,5/rA:24nCCCOOCCCCCCOCCCOCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s9s14;d15;s14;s17;d18;s19;d20;d17s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆O₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.57547
Area:	525.333
Solvation:	-4.55785
Coulombic:	-41.1664

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.327
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.49
LogP (Chemaxon):	3.73

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