4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid

C16H17ClN2O2 — CID 123216821

IUPAC4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(Cl)nc1
InChIInChI=1S/C16H17ClN2O2/c1-2-13-11(6-4-8-15(20)21)5-3-7-14(13)12-9-18-16(17)19-10-12/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,21)
InChIKeyARXNHDSPGSXWAQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.77
Rot. Bonds6

About 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid

4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid (PubChem CID 123216821) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid
PubChem CID123216821
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid
SMILESCCc1c(CCCC(=O)O)cccc1-c1cnc(Cl)nc1
InChIInChI=1S/C16H17ClN2O2/c1-2-13-11(6-4-8-15(20)21)5-3-7-14(13)12-9-18-16(17)19-10-12/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,21)
InChIKeyARXNHDSPGSXWAQ-UHFFFAOYSA-N
XLogP3.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]butanoic acid
CID 53385875
ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate
CID 67399814
4-[2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 123952766
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
4-[3-fluoro-2-(fluoromethyl)phenyl]butanoic acid
CID 117305173
4-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2-ethylphenyl]butanoic acid
CID 70692732
4-[3-[2-[3-cyano-4-(2-methylpropyl)phenyl]pyrimidin-5-yl]-2-ethylphenyl]-2-ethylbutanoic acid
CID 67422605
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
ethyl 4-[3-(3-bromo-1,2,4-thiadiazol-5-yl)-2-ethylphenyl]butanoate
CID 67289130

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid?
The IUPAC name of 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid (CID 123216821) is 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid.
What is the SMILES notation for 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid?
The canonical SMILES for 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid is CCc1c(CCCC(=O)O)cccc1-c1cnc(Cl)nc1.
What is the InChIKey of 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid?
The InChIKey is ARXNHDSPGSXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-13-11(6-4-8-15(20)21)5-3-7-14(13)12-9-18-16(17)19-10-12/h3,5,7,9-10H,2,4,6,8H2,1H3,(H,20,21).
What are the key properties of 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid?
4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid has a molecular weight of 304.78 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloropyrimidin-5-yl)-2-ethylphenyl]butanoic acid is sourced from PubChem (CID 123216821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).