methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate

C11H10Cl2FNO3 — CID 103492768

IUPACmethyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FNO3/c1-18-11(17)8(13)5-15-10(16)6-2-3-9(14)7(12)4-6/h2-4,8H,5H2,1H3,(H,15,16)
InChIKeyRNCSRGOTAHPXHI-UHFFFAOYSA-N
MW294.11 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate

methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate (PubChem CID 103492768) has the molecular formula C11H10Cl2FNO3 and a molecular weight of 294.11 g/mol. Its IUPAC name is methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
PubChem CID103492768
Molecular FormulaC11H10Cl2FNO3
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Namemethyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H10Cl2FNO3/c1-18-11(17)8(13)5-15-10(16)6-2-3-9(14)7(12)4-6/h2-4,8H,5H2,1H3,(H,15,16)
InChIKeyRNCSRGOTAHPXHI-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-[(3,5-difluorobenzoyl)amino]propanoate
CID 103492785
3-chloro-N-(2-chloro-4,4-dimethylpentyl)-4-fluorobenzamide
CID 107156981
3-chloro-4-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 113263684
methyl 2-bromo-3-[(3,4-dichlorobenzoyl)amino]propanoate
CID 103492691
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
CID 103492989
N-(4-bromo-2-ethylbutyl)-3-chloro-4-fluorobenzamide
CID 82878753
methyl 2-chloro-3-[(5-chloropyridine-2-carbonyl)amino]propanoate
CID 103492919
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
methyl 2-bromo-3-[(4-fluoro-3-methoxybenzoyl)amino]propanoate
CID 103492375
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate (CID 103492768) is methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate is COC(=O)C(Cl)CNC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate?
The InChIKey is RNCSRGOTAHPXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FNO3/c1-18-11(17)8(13)5-15-10(16)6-2-3-9(14)7(12)4-6/h2-4,8H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate?
methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate has a molecular weight of 294.11 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(3-chloro-4-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 103492768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).