dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate

C21H22Cl2F2N2O6Sn — CID 158619347

IUPACdichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESC.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.COC(=O)/C=C/c1cc(N)cc(F)c1.Cl[Sn]Cl
InChIInChI=1S/C10H8FNO4.C10H10FNO2.CH4.2ClH.Sn/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;1-14-10(13)3-2-7-4-8(11)6-9(12)5-7;;;;/h2-6H,1H3;2-6H,12H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*3-2+;;;;
InChIKeyHXULZVVWFFYTCA-KWEVOUSJSA-L
MW626.03 g/mol
LogP5.15
Rot. Bonds5

About dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate

dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate (PubChem CID 158619347) has the molecular formula C21H22Cl2F2N2O6Sn and a molecular weight of 626.03 g/mol. Its IUPAC name is dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namedichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
PubChem CID158619347
Molecular FormulaC21H22Cl2F2N2O6Sn
Molecular Weight626.03 g/mol
Exact Mass625.98
IUPAC Namedichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESC.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.COC(=O)/C=C/c1cc(N)cc(F)c1.Cl[Sn]Cl
InChIInChI=1S/C10H8FNO4.C10H10FNO2.CH4.2ClH.Sn/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;1-14-10(13)3-2-7-4-8(11)6-9(12)5-7;;;;/h2-6H,1H3;2-6H,12H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*3-2+;;;;
InChIKeyHXULZVVWFFYTCA-KWEVOUSJSA-L
XLogP5.15
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.03
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 159181390
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
CID 159284489
1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 158062947
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211

Frequently Asked Questions

What is the IUPAC name of dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate (CID 158619347) is dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate is C.COC(=O)/C=C/c1cc(F)cc([N+](=O)[O-])c1.COC(=O)/C=C/c1cc(N)cc(F)c1.Cl[Sn]Cl.
What is the InChIKey of dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The InChIKey is HXULZVVWFFYTCA-KWEVOUSJSA-L. The full InChI is InChI=1S/C10H8FNO4.C10H10FNO2.CH4.2ClH.Sn/c1-16-10(13)3-2-7-4-8(11)6-9(5-7)12(14)15;1-14-10(13)3-2-7-4-8(11)6-9(12)5-7;;;;/h2-6H,1H3;2-6H,12H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*3-2+;;;;.
What are the key properties of dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate has a molecular weight of 626.03 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 158619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).