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Chemical ID: 6624821

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccccc3F

Chemical ID:

6624821

Name [?]:

[4-[(2-fluorobenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccccc3F

InChi [?]:

InChI=1/C22H16ClFN2O4/c1-29-20-12-14(13-25-26-21(27)17-4-2-3-5-18(17)24)6-11-19(20)30-22(28)15-7-9-16(23)10-8-15/h2-13H,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,26,27,25,28,6,13,17,14,16,7,4,19,5,12,15,24,29,8,3,22,10,18,30,20,21,23,11,2,9/E:(7,8)(9,10)/rA:30nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆ClFN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.34082
Area:	636.16
Solvation:	-6.56319
Coulombic:	-50.9097

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	426.825
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.93
LogP (Chemaxon):	4.88

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

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

Chemical Mix	Source	External ID	Descriptor	Value