methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate

C17H14Cl2FNO3 — CID 37415657

IUPACmethyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2FNO3/c1-21(9-10-3-5-11(6-4-10)17(23)24-2)16(22)12-7-15(20)14(19)8-13(12)18/h3-8H,9H2,1-2H3
InChIKeyKGOOKITZIQMJNO-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.19
Rot. Bonds4

About methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate

methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate (PubChem CID 37415657) has the molecular formula C17H14Cl2FNO3 and a molecular weight of 370.21 g/mol. Its IUPAC name is methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
PubChem CID37415657
Molecular FormulaC17H14Cl2FNO3
Molecular Weight370.21 g/mol
Exact Mass369.03
IUPAC Namemethyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2FNO3/c1-21(9-10-3-5-11(6-4-10)17(23)24-2)16(22)12-7-15(20)14(19)8-13(12)18/h3-8H,9H2,1-2H3
InChIKeyKGOOKITZIQMJNO-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37412583
methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
CID 138737504
2,4-dichloro-5-fluoro-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 18288270
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
CID 4810749
2,4-dichloro-5-fluoro-N-methyl-N-[(3-nitrophenyl)methyl]benzamide
CID 46404947
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
2,4-dichloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-fluorobenzamide
CID 26953077
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
methyl 4-[[(5-fluoro-1H-indole-2-carbonyl)-methylamino]methyl]benzoate
CID 37411683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate (CID 37415657) is methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate?
The InChIKey is KGOOKITZIQMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO3/c1-21(9-10-3-5-11(6-4-10)17(23)24-2)16(22)12-7-15(20)14(19)8-13(12)18/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate?
methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate has a molecular weight of 370.21 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate is sourced from PubChem (CID 37415657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).