methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate

C14H10ClFINO2 — CID 156507358

IUPACmethyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
SMILESCOC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(I)c1N
InChIInChI=1S/C14H10ClFINO2/c1-20-14(19)9-6-10(15)11(12(17)13(9)18)7-2-4-8(16)5-3-7/h2-6H,18H2,1H3
InChIKeyJIOPPMWVOMWDNT-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.12
Rot. Bonds2

About methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate

methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate (PubChem CID 156507358) has the molecular formula C14H10ClFINO2 and a molecular weight of 405.59 g/mol. Its IUPAC name is methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
PubChem CID156507358
Molecular FormulaC14H10ClFINO2
Molecular Weight405.59 g/mol
Exact Mass404.94
IUPAC Namemethyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
SMILESCOC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(I)c1N
InChIInChI=1S/C14H10ClFINO2/c1-20-14(19)9-6-10(15)11(12(17)13(9)18)7-2-4-8(16)5-3-7/h2-6H,18H2,1H3
InChIKeyJIOPPMWVOMWDNT-UHFFFAOYSA-N
XLogP4.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
CID 156797704
ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681
methyl 5-acetyl-4-amino-2-chloro-3-iodobenzoate
CID 90219695
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
CID 156507011
methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
CID 156892243
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 2-(2,6-dichlorophenyl)-4-fluorobenzoate
CID 119013650
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate?
The IUPAC name of methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate (CID 156507358) is methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate.
What is the SMILES notation for methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate?
The canonical SMILES for methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate is COC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(I)c1N.
What is the InChIKey of methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate?
The InChIKey is JIOPPMWVOMWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFINO2/c1-20-14(19)9-6-10(15)11(12(17)13(9)18)7-2-4-8(16)5-3-7/h2-6H,18H2,1H3.
What are the key properties of methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate?
methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate has a molecular weight of 405.59 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate is sourced from PubChem (CID 156507358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).