1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate

C23H21F2NO6 — CID 155699761

IUPAC1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESCNCc1ccc(F)cc1F.COC(=O)c1occ(C=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C15H12O6.C8H9F2N/c1-19-15(18)14-13(12(17)11(7-16)9-21-14)20-8-10-5-3-2-4-6-10;1-11-5-6-2-3-7(9)4-8(6)10/h2-7,9H,8H2,1H3;2-4,11H,5H2,1H3
InChIKeyDSBBVLXQDQCENX-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.50
Rot. Bonds7

About 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate

1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate (PubChem CID 155699761) has the molecular formula C23H21F2NO6 and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
PubChem CID155699761
Molecular FormulaC23H21F2NO6
Molecular Weight445.42 g/mol
Exact Mass445.13
IUPAC Name1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
SMILESCNCc1ccc(F)cc1F.COC(=O)c1occ(C=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C15H12O6.C8H9F2N/c1-19-15(18)14-13(12(17)11(7-16)9-21-14)20-8-10-5-3-2-4-6-10;1-11-5-6-2-3-7(9)4-8(6)10/h2-7,9H,8H2,1H3;2-4,11H,5H2,1H3
InChIKeyDSBBVLXQDQCENX-UHFFFAOYSA-N
XLogP3.50
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate with MolForge

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Related Compounds

methyl 5-ethyl-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 58067095
methyl 5-[1-[(4-fluoro-2-methylphenyl)methylamino]ethenyl]-4-oxo-3-phenylmethoxypyran-2-carboxylate
CID 155155698
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
CID 139223600
2-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-5-methyl-3-phenylmethoxypyran-4-one
CID 142666049
N-[(2,4-difluorophenyl)methyl]-6-formyl-4-oxo-5-phenylmethoxy-1-(1,3,7-trimethyl-4,7-dihydro-2H-azepin-3-yl)pyridine-3-carboxamide
CID 163235137
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
CID 123412839
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 58859171

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The IUPAC name of 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate (CID 155699761) is 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate is CNCc1ccc(F)cc1F.COC(=O)c1occ(C=O)c(=O)c1OCc1ccccc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate?
The InChIKey is DSBBVLXQDQCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6.C8H9F2N/c1-19-15(18)14-13(12(17)11(7-16)9-21-14)20-8-10-5-3-2-4-6-10;1-11-5-6-2-3-7(9)4-8(6)10/h2-7,9H,8H2,1H3;2-4,11H,5H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate?
1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate has a molecular weight of 445.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-methylmethanamine;methyl 5-formyl-4-oxo-3-phenylmethoxypyran-2-carboxylate is sourced from PubChem (CID 155699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).