propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate

C30H28ClFN2O4 — CID 158159967

IUPACpropan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1ccc(F)c(-c2ccccc2)n1
InChIInChI=1S/C15H14ClNO2.C15H14FNO2/c2*1-10(2)19-15(18)13-9-8-12(16)14(17-13)11-6-4-3-5-7-11/h2*3-10H,1-2H3
InChIKeyFWDLVQUZNKXDAT-UHFFFAOYSA-N
MW535.02 g/mol
LogP7.42
Rot. Bonds6

About propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate

propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate (PubChem CID 158159967) has the molecular formula C30H28ClFN2O4 and a molecular weight of 535.02 g/mol. Its IUPAC name is propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
PubChem CID158159967
Molecular FormulaC30H28ClFN2O4
Molecular Weight535.02 g/mol
Exact Mass534.17
IUPAC Namepropan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1ccc(F)c(-c2ccccc2)n1
InChIInChI=1S/C15H14ClNO2.C15H14FNO2/c2*1-10(2)19-15(18)13-9-8-12(16)14(17-13)11-6-4-3-5-7-11/h2*3-10H,1-2H3
InChIKeyFWDLVQUZNKXDAT-UHFFFAOYSA-N
XLogP7.42
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
5-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-6-methylpyridine-2-carboxylic acid
CID 168268886
2-(4-Methylphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2339712
1-(4-Methylphenyl)-1-oxopropan-2-yl 3,6-dichloropyridine-2-carboxylate
CID 24817075
Ethyl 4-chloroquinoline-2-carboxylate
CID 269156
Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
(1-Ethylpiperidin-3-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate;hydrochloride
CID 16196254
Ethyl 4-benzylselanyl-6-chloroquinoline-2-carboxylate
CID 156019220
Ethyl 6-chloro-4-phenylselanylquinoline-2-carboxylate
CID 156019239
Propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
CID 91758799
Dibenzylpyridine-2,6-dicarboxylate
CID 708731
2,6-Pyridinediylbis(methylene) bis(4-chlorobenzoate)
CID 1068857

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate (CID 158159967) is propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate is CC(C)OC(=O)c1ccc(Cl)c(-c2ccccc2)n1.CC(C)OC(=O)c1ccc(F)c(-c2ccccc2)n1.
What is the InChIKey of propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate?
The InChIKey is FWDLVQUZNKXDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2.C15H14FNO2/c2*1-10(2)19-15(18)13-9-8-12(16)14(17-13)11-6-4-3-5-7-11/h2*3-10H,1-2H3.
What are the key properties of propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate?
propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate has a molecular weight of 535.02 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-6-phenylpyridine-2-carboxylate;propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate is sourced from PubChem (CID 158159967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).