ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040183

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccc5c(c4)OCO5

Chemical ID:

7040183

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3cccc(c3)OC(=O)c4ccc5c(c4)OCO5

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,2,6,19,18,3,5,20,16,8,12,9,11,27,15,28,22,31,33,17,4,7,10,26,21,13,29,30,24,14,25,34,32,23/E:(2,3)(6,7)(10,11)(12,13)/rA:34nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;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:	13.0928
Area:	717.752
Solvation:	-4.851
Coulombic:	-48.286

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

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

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