(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid

C23H31ClN2O2 — CID 18632556

IUPAC(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1
InChIInChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-9-10-11-18-16-25-21(26-17-18)19-12-14-20(15-13-19)23(2,24)22(27)28/h12-17H,3-11H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeyOJRIYPKCTPGPJO-HSZRJFAPSA-N
MW402.97 g/mol
LogP6.37
Rot. Bonds12

About (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid

(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid (PubChem CID 18632556) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
PubChem CID18632556
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
SMILESCCCCCCCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1
InChIInChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-9-10-11-18-16-25-21(26-17-18)19-12-14-20(15-13-19)23(2,24)22(27)28/h12-17H,3-11H2,1-2H3,(H,27,28)/t23-/m1/s1
InChIKeyOJRIYPKCTPGPJO-HSZRJFAPSA-N
XLogP6.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(5-butylpyrimidin-2-yl)phenyl]-2-chloropropanoic acid;(2R)-2-chloro-2-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoic acid;(2R)-2-chloro-2-[4-(5-propylpyrimidin-2-yl)phenyl]propanoic acid
CID 88657540
2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
CID 70391287
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid (CID 18632556) is (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid is CCCCCCCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.
What is the InChIKey of (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid?
The InChIKey is OJRIYPKCTPGPJO-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-3-4-5-6-7-8-9-10-11-18-16-25-21(26-17-18)19-12-14-20(15-13-19)23(2,24)22(27)28/h12-17H,3-11H2,1-2H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid?
(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid has a molecular weight of 402.97 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 18632556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).