methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate

C20H25FN2O5 — CID 67742558

IUPACmethyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate
SMILESCCCCOC1C(C(=O)NCc2ccc(F)cc2)=CNC(C(=O)OC)=C1OC
InChIInChI=1S/C20H25FN2O5/c1-4-5-10-28-17-15(12-22-16(18(17)26-2)20(25)27-3)19(24)23-11-13-6-8-14(21)9-7-13/h6-9,12,17,22H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyUXIBXMAWVFWBTM-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.15
Rot. Bonds9

About methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate

methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate (PubChem CID 67742558) has the molecular formula C20H25FN2O5 and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate
PubChem CID67742558
Molecular FormulaC20H25FN2O5
Molecular Weight392.43 g/mol
Exact Mass392.17
IUPAC Namemethyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate
SMILESCCCCOC1C(C(=O)NCc2ccc(F)cc2)=CNC(C(=O)OC)=C1OC
InChIInChI=1S/C20H25FN2O5/c1-4-5-10-28-17-15(12-22-16(18(17)26-2)20(25)27-3)19(24)23-11-13-6-8-14(21)9-7-13/h6-9,12,17,22H,4-5,10-11H2,1-3H3,(H,23,24)
InChIKeyUXIBXMAWVFWBTM-UHFFFAOYSA-N
XLogP2.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate?
The IUPAC name of methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate (CID 67742558) is methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate?
The canonical SMILES for methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate is CCCCOC1C(C(=O)NCc2ccc(F)cc2)=CNC(C(=O)OC)=C1OC.
What is the InChIKey of methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate?
The InChIKey is UXIBXMAWVFWBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5/c1-4-5-10-28-17-15(12-22-16(18(17)26-2)20(25)27-3)19(24)23-11-13-6-8-14(21)9-7-13/h6-9,12,17,22H,4-5,10-11H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate?
methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-5-[(4-fluorophenyl)methylcarbamoyl]-3-methoxy-1,4-dihydropyridine-2-carboxylate is sourced from PubChem (CID 67742558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).