3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid

C24H22ClNO6 — CID 70482764

IUPAC3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid
SMILESCC(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.O=C(O)Cc1ccccn1
InChIInChI=1S/C17H15ClO4.C7H7NO2/c1-11(17(20)21)10-22-15-8-4-13(5-9-15)16(19)12-2-6-14(18)7-3-12;9-7(10)5-6-3-1-2-4-8-6/h2-9,11H,10H2,1H3,(H,20,21);1-4H,5H2,(H,9,10)
InChIKeyPFHQEEYLMXYQIG-UHFFFAOYSA-N
MW455.89 g/mol
LogP4.38
Rot. Bonds8

About 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid

3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid (PubChem CID 70482764) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid
PubChem CID70482764
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid
SMILESCC(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.O=C(O)Cc1ccccn1
InChIInChI=1S/C17H15ClO4.C7H7NO2/c1-11(17(20)21)10-22-15-8-4-13(5-9-15)16(19)12-2-6-14(18)7-3-12;9-7(10)5-6-3-1-2-4-8-6/h2-9,11H,10H2,1H3,(H,20,21);1-4H,5H2,(H,9,10)
InChIKeyPFHQEEYLMXYQIG-UHFFFAOYSA-N
XLogP4.38
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
CID 131857449
CID 131857449
methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
CID 146594268
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
ethyl acetate;2-pyridin-2-ylacetic acid
CID 70044808
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
2-(4-benzoylphenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7948812
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid?
The IUPAC name of 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid (CID 70482764) is 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid is CC(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O.O=C(O)Cc1ccccn1.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid?
The InChIKey is PFHQEEYLMXYQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4.C7H7NO2/c1-11(17(20)21)10-22-15-8-4-13(5-9-15)16(19)12-2-6-14(18)7-3-12;9-7(10)5-6-3-1-2-4-8-6/h2-9,11H,10H2,1H3,(H,20,21);1-4H,5H2,(H,9,10).
What are the key properties of 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid?
3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid has a molecular weight of 455.89 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid is sourced from PubChem (CID 70482764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).