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Chemical ID: 7039995

COc1ccc(c(c1)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

7039995

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,10,16,20,5,11,25,17,19,4,12,26,29,8,31,15,6,24,18,3,13,27,7,28,22,14,23,2,9,32,30,21/E:(3,4)(8,9)/rA:32nCOCCCCCCOCCCCOCCCCCCOCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;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:	10.0429
Area:	684.038
Solvation:	-7.05809
Coulombic:	-59.2871

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value