methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate

C13H11ClINO3 — CID 43780351

IUPACmethyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ccc(I)o1
InChIInChI=1S/C13H11ClINO3/c1-18-13(17)10-4-2-8(14)6-11(10)16-7-9-3-5-12(15)19-9/h2-6,16H,7H2,1H3
InChIKeyCHNSDPZYTOHDPF-UHFFFAOYSA-N
MW391.59 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate

methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate (PubChem CID 43780351) has the molecular formula C13H11ClINO3 and a molecular weight of 391.59 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
PubChem CID43780351
Molecular FormulaC13H11ClINO3
Molecular Weight391.59 g/mol
Exact Mass390.95
IUPAC Namemethyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ccc(I)o1
InChIInChI=1S/C13H11ClINO3/c1-18-13(17)10-4-2-8(14)6-11(10)16-7-9-3-5-12(15)19-9/h2-6,16H,7H2,1H3
InChIKeyCHNSDPZYTOHDPF-UHFFFAOYSA-N
XLogP3.94
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 5-[(4-chloro-2-iodoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107631953
5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-propoxyaniline
CID 63453193
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
3-bromo-5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-methoxyaniline
CID 43782315
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
methyl 2-[(5-bromofuran-2-yl)methylamino]-4-fluorobenzoate
CID 43735182
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821857

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate (CID 43780351) is methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate is COC(=O)c1ccc(Cl)cc1NCc1ccc(I)o1.
What is the InChIKey of methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate?
The InChIKey is CHNSDPZYTOHDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO3/c1-18-13(17)10-4-2-8(14)6-11(10)16-7-9-3-5-12(15)19-9/h2-6,16H,7H2,1H3.
What are the key properties of methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate?
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate has a molecular weight of 391.59 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate is sourced from PubChem (CID 43780351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).