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Chemical ID: 7039999

COc1ccc(c(c1)OC)C(=O)C=Cc2cccc(c2)OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

7039999

Name [?]:

[3-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]phenyl] benzo[1,3]dioxole-5-carboxylate

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)C=Cc2cccc(c2)OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C25H20O7/c1-28-18-8-9-20(23(14-18)29-2)21(26)10-6-16-4-3-5-19(12-16)32-25(27)17-7-11-22-24(13-17)31-15-30-22/h3-14H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,16,18,14,25,4,5,13,26,20,29,8,31,15,24,3,19,6,11,27,7,28,22,12,23,2,9,32,30,21/rA:32nCOCCCCCCOCCOCCCCCCCCOCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀O₇
All Atoms:	52
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	9.17475
Area:	680.861
Solvation:	-7.84678
Coulombic:	-57.8885

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	432.422
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.94
LogP (Chemaxon):	4.42

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