methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate

C19H17ClFNO4 — CID 90830167

IUPACmethyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-9H,10-12H2,1H3
InChIKeyLWQFDWFZGYVJRN-UHFFFAOYSA-N
MW377.80 g/mol
LogP3.14
Rot. Bonds7

About methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate

methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (PubChem CID 90830167) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
PubChem CID90830167
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Namemethyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1
InChIInChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-9H,10-12H2,1H3
InChIKeyLWQFDWFZGYVJRN-UHFFFAOYSA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (CID 90830167) is methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(Cc1ccc(F)cc1)Cc1cccc(Cl)c1.
What is the InChIKey of methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The InChIKey is LWQFDWFZGYVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c1-26-19(25)17(23)10-18(24)22(11-13-5-7-16(21)8-6-13)12-14-3-2-4-15(20)9-14/h2-9H,10-12H2,1H3.
What are the key properties of methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate has a molecular weight of 377.80 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 90830167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).