1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione

C20H16ClFN2O4 — CID 160511459

IUPAC1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cc(C)on2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O4/c1-11-9-16(24-28-11)18(26)7-6-17(25)15-5-8-19(27-2)20(23-15)12-3-4-14(22)13(21)10-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyQTCDBAWWBLWZHQ-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.69
Rot. Bonds7

About 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione

1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione (PubChem CID 160511459) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione
PubChem CID160511459
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2cc(C)on2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN2O4/c1-11-9-16(24-28-11)18(26)7-6-17(25)15-5-8-19(27-2)20(23-15)12-3-4-14(22)13(21)10-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyQTCDBAWWBLWZHQ-UHFFFAOYSA-N
XLogP4.69
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione?
The IUPAC name of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione (CID 160511459) is 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione.
What is the SMILES notation for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione?
The canonical SMILES for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cc(C)on2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione?
The InChIKey is QTCDBAWWBLWZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-11-9-16(24-28-11)18(26)7-6-17(25)15-5-8-19(27-2)20(23-15)12-3-4-14(22)13(21)10-12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione?
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione has a molecular weight of 402.81 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)butane-1,4-dione is sourced from PubChem (CID 160511459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).