2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid

C27H25ClN2O3 — CID 174693003

IUPAC2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)c(-c2cncnc2)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3/c1-3-4-13-33-26(27(31)32)24-17(2)23(19-14-29-16-30-15-19)21-7-5-6-8-22(21)25(24)18-9-11-20(28)12-10-18/h5-12,14-16,26H,3-4,13H2,1-2H3,(H,31,32)
InChIKeyQTKJARNVNVBUQG-UHFFFAOYSA-N
MW460.96 g/mol
LogP6.87
Rot. Bonds8

About 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid

2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid (PubChem CID 174693003) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
PubChem CID174693003
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)c(-c2cncnc2)c2ccccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O3/c1-3-4-13-33-26(27(31)32)24-17(2)23(19-14-29-16-30-15-19)21-7-5-6-8-22(21)25(24)18-9-11-20(28)12-10-18/h5-12,14-16,26H,3-4,13H2,1-2H3,(H,31,32)
InChIKeyQTKJARNVNVBUQG-UHFFFAOYSA-N
XLogP6.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126324
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
CID 174680692
(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-pentoxyacetic acid
CID 134407657
2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid
CID 24800599
2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[1-(4-chlorophenyl)-4-formyl-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158718663
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol
CID 66631517
ethyl 2-[1-(4-chlorophenyl)-5-methoxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 67126266
(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 159919765
2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
CID 86153664
2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 75282500
ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethylquinolin-3-yl]pentanoate
CID 59803937
(2S)-2-[5-(4-chlorophenyl)-2-ethoxycarbonyl-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56644639

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid (CID 174693003) is 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)c(-c2cncnc2)c2ccccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
The InChIKey is QTKJARNVNVBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-3-4-13-33-26(27(31)32)24-17(2)23(19-14-29-16-30-15-19)21-7-5-6-8-22(21)25(24)18-9-11-20(28)12-10-18/h5-12,14-16,26H,3-4,13H2,1-2H3,(H,31,32).
What are the key properties of 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid?
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid has a molecular weight of 460.96 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 174693003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).