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Chemical ID: 7040184

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccc(cc3)OC(=O)c4ccc5c(c4)OCO5

Chemical ID:

7040184

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccc(cc3)OC(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C29H20O5/c30-26(23-11-9-22(10-12-23)21-4-2-1-3-5-21)16-8-20-6-14-25(15-7-20)34-29(31)24-13-17-27-28(18-24)33-19-32-27/h1-18H,19H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,18,22,16,8,12,9,11,27,19,21,15,28,31,33,17,4,7,10,26,20,13,29,30,24,14,25,34,32,23/E:(2,3)(4,5)(6,7)(9,10)(11,12)(14,15)/rA:34nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₀O₅
All Atoms:	54
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1314
Area:	717.746
Solvation:	-4.81221
Coulombic:	-48.2854

Bond Count [?]

All:	38
Single:	23
Double:	15
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	448.466
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.05
LogP (Chemaxon):	6.61

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

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Chemical Mix	Source	External ID	Descriptor	Value