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Chemical ID: 5658953

COc1ccc(c(c1)C(=O)C=Cc2ccccc2F)OC(=O)c3ccc(cc3)N(=O)=O

Chemical ID:

5658953

Name [?]:

[2-[3-(2-fluorophenyl)prop-2-enoyl]-4-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1ccc(c(c1)C(=O)C=Cc2ccccc2F)OC(=O)c3ccc(cc3)N(=O)=O

InChi [?]:

InChI=1/C23H16FNO6/c1-30-18-11-13-22(31-23(27)16-6-9-17(10-7-16)25(28)29)19(14-18)21(26)12-8-15-4-2-3-5-20(15)24/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,15,16,14,17,24,28,12,25,27,4,11,5,8,13,23,26,3,7,18,9,6,21,19,29,10,22,30,31,2,20/E:(6,7)(9,10)(28,29)/CRV:25.5/rA:31nCOCCCCCCCOCCCCCCCCFOCOCCCCCCNOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s6;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆FNO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.17972
Area:	611.763
Solvation:	-10.1143
Coulombic:	-51.6784

Bond Count [?]

All:	33
Single:	19
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.375
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.32
LogP (Chemaxon):	5.08

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