ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C18H15Cl2FN2O3 — CID 163378738

IUPACethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cncc(Cl)c3)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H15Cl2FN2O3/c1-3-25-17(24)18(2)7-16(23-26-18)13-5-12(15(21)6-14(13)20)10-4-11(19)9-22-8-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBCIGKIYBWFXBAT-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.64
Rot. Bonds4

About ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 163378738) has the molecular formula C18H15Cl2FN2O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID163378738
Molecular FormulaC18H15Cl2FN2O3
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Nameethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cncc(Cl)c3)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H15Cl2FN2O3/c1-3-25-17(24)18(2)7-16(23-26-18)13-5-12(15(21)6-14(13)20)10-4-11(19)9-22-8-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeyBCIGKIYBWFXBAT-UHFFFAOYSA-N
XLogP4.64
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 118270962
ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378751
ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378678
ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167685208
ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146323887
(2,4-dichlorophenyl)methyl 3-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 172706747
ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 156692971
ethyl 3-[1-[5-[(2-chloro-6-fluorophenyl)methylamino]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 129050429
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
3-(4-chlorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 68864607
ethyl 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 118268538
propan-2-yl 3-[2-chloro-4-fluoro-5-[hydroxy-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 170170148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 163378738) is ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(-c3cncc(Cl)c3)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BCIGKIYBWFXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN2O3/c1-3-25-17(24)18(2)7-16(23-26-18)13-5-12(15(21)6-14(13)20)10-4-11(19)9-22-8-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 397.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163378738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).