methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate

C13H10Cl2FNO3 — CID 107572628

IUPACmethyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc(Cl)c(F)c(Cl)c2)o1
InChIInChI=1S/C13H10Cl2FNO3/c1-19-13(18)11-3-2-8(20-11)6-17-7-4-9(14)12(16)10(15)5-7/h2-5,17H,6H2,1H3
InChIKeyYEPRHSSKXULJCX-UHFFFAOYSA-N
MW318.13 g/mol
LogP4.12
Rot. Bonds4

About methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate

methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate (PubChem CID 107572628) has the molecular formula C13H10Cl2FNO3 and a molecular weight of 318.13 g/mol. Its IUPAC name is methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
PubChem CID107572628
Molecular FormulaC13H10Cl2FNO3
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Namemethyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc(Cl)c(F)c(Cl)c2)o1
InChIInChI=1S/C13H10Cl2FNO3/c1-19-13(18)11-3-2-8(20-11)6-17-7-4-9(14)12(16)10(15)5-7/h2-5,17H,6H2,1H3
InChIKeyYEPRHSSKXULJCX-UHFFFAOYSA-N
XLogP4.12
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate (CID 107572628) is methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2cc(Cl)c(F)c(Cl)c2)o1.
What is the InChIKey of methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate?
The InChIKey is YEPRHSSKXULJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNO3/c1-19-13(18)11-3-2-8(20-11)6-17-7-4-9(14)12(16)10(15)5-7/h2-5,17H,6H2,1H3.
What are the key properties of methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate?
methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate has a molecular weight of 318.13 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 107572628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).