2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate

C33H34F2N2O4 — CID 167592253

IUPAC2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate
SMILESCC(C)c1cccc(-c2ccnc(F)c2)c1CC(=O)O.COC(=O)Cc1c(-c2ccnc(F)c2)cccc1C(C)C
InChIInChI=1S/C17H18FNO2.C16H16FNO2/c1-11(2)13-5-4-6-14(15(13)10-17(20)21-3)12-7-8-19-16(18)9-12;1-10(2)12-4-3-5-13(14(12)9-16(19)20)11-6-7-18-15(17)8-11/h4-9,11H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyIOUGEOGUOUNJLF-UHFFFAOYSA-N
MW560.64 g/mol
LogP7.36
Rot. Bonds8

About 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate

2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate (PubChem CID 167592253) has the molecular formula C33H34F2N2O4 and a molecular weight of 560.64 g/mol. Its IUPAC name is 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate.

Molecular Properties

Compound Name2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate
PubChem CID167592253
Molecular FormulaC33H34F2N2O4
Molecular Weight560.64 g/mol
Exact Mass560.25
IUPAC Name2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate
SMILESCC(C)c1cccc(-c2ccnc(F)c2)c1CC(=O)O.COC(=O)Cc1c(-c2ccnc(F)c2)cccc1C(C)C
InChIInChI=1S/C17H18FNO2.C16H16FNO2/c1-11(2)13-5-4-6-14(15(13)10-17(20)21-3)12-7-8-19-16(18)9-12;1-10(2)12-4-3-5-13(14(12)9-16(19)20)11-6-7-18-15(17)8-11/h4-9,11H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyIOUGEOGUOUNJLF-UHFFFAOYSA-N
XLogP7.36
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-prop-1-en-2-ylphenyl]acetate
CID 167683579
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839241
methyl 2-[2-(aminomethyl)-3-propan-2-ylphenyl]acetate
CID 174486187
methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate
CID 167634723
tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate
CID 166050754
methyl 2-[4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133091160
2-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylphenyl)ethanone
CID 176753550
methyl 2-[9-(2-fluoro-4-pyridinyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]acetate
CID 90721409
2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1,3-oxazol-2-yl)acetamide
CID 164724252
2-[2-propan-2-yl-6-(6-propoxypyridazin-4-yl)phenyl]acetamide
CID 167256592
[2-(2-fluoro-4-pyridinyl)phenyl]methanamine
CID 71114270
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The IUPAC name of 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate (CID 167592253) is 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate.
What is the SMILES notation for 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The canonical SMILES for 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate is CC(C)c1cccc(-c2ccnc(F)c2)c1CC(=O)O.COC(=O)Cc1c(-c2ccnc(F)c2)cccc1C(C)C.
What is the InChIKey of 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The InChIKey is IOUGEOGUOUNJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2.C16H16FNO2/c1-11(2)13-5-4-6-14(15(13)10-17(20)21-3)12-7-8-19-16(18)9-12;1-10(2)12-4-3-5-13(14(12)9-16(19)20)11-6-7-18-15(17)8-11/h4-9,11H,10H2,1-3H3;3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate has a molecular weight of 560.64 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetic acid;methyl 2-[2-(2-fluoro-4-pyridinyl)-6-propan-2-ylphenyl]acetate is sourced from PubChem (CID 167592253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).