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Chemical ID: 7039342

c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

Chemical ID:

7039342

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C23H16O5/c24-20(17-4-2-1-3-5-17)12-8-16-6-10-19(11-7-16)28-23(25)18-9-13-21-22(14-18)27-15-26-21/h1-14H,15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,12,16,10,21,13,15,9,22,25,27,11,4,20,14,7,23,24,18,8,19,28,26,17/E:(2,3)(4,5)(6,7)(10,11)/rA:28nCCCCCCCOCCCCCCCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆O₅
All Atoms:	44
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8718
Area:	612.012
Solvation:	-4.42849
Coulombic:	-46.9205

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	372.37
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.11
LogP (Chemaxon):	4.93

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