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Chemical ID: 7040047

COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

7040047

Name [?]:

[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=CC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,31,15,30,32,14,16,29,33,13,17,18,6,24,26,23,27,19,7,4,5,28,25,22,12,20,8,3,10,21,11,2,9/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:33nCOCCCCCCOCOCCCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;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:	13.2567
Area:	706.97
Solvation:	-4.41755
Coulombic:	-41.3119

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:	6.94
LogP (Chemaxon):	6.67

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

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Chemical Mix	Source	External ID	Descriptor	Value