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Chemical ID: 7040365

COc1cc(ccc1OC(=O)c2ccc3c(c2)OCO3)C=CC(=O)c4ccc(cc4)c5ccccc5

Chemical ID:

7040365

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc3c(c2)OCO3)C=CC(=O)c4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C30H22O6/c1-33-28-17-20(7-14-25(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21)8-15-27(28)36-30(32)24-13-16-26-29(18-24)35-19-34-26/h2-18H,19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,34,33,35,32,36,21,6,27,29,26,30,13,22,7,14,4,17,19,5,31,28,25,12,23,15,8,3,16,10,24,11,2,20,18,9/E:(3,4)(5,6)(9,10)(11,12)/rA:36nCOCCCCCCOCOCCCCCCOCOCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s5;w21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₂O₆
All Atoms:	58
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7039
Area:	747.216
Solvation:	-5.97649
Coulombic:	-55.5645

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.492
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.69
LogP (Chemaxon):	6.36

Name Annotations

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

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