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Chemical ID: 7040049

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

7040049

Name [?]:

[3-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] 4-methoxybenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C29H22O4/c1-32-26-17-15-25(16-18-26)29(31)33-27-9-5-6-21(20-27)10-19-28(30)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-20H,1H3

InChi Info:

AuxInfo=1/0/N:1,31,30,32,14,15,29,33,13,18,24,26,23,27,5,7,4,8,19,17,16,28,25,22,6,3,12,20,9,21,10,2,11/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:33nCOCCCCCCCOOCCCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;w18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₂O₄
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3511
Area:	717.136
Solvation:	-4.57724
Coulombic:	-40.0698

Bond Count [?]

All:	36
Single:	21
Double:	15
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	434.483
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.2
LogP (Chemaxon):	6.67

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