4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid

C25H26F2N2O3 — CID 18945861

IUPAC4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)O)cc3)cn2)cc1F
InChIInChI=1S/C25H26F2N2O3/c1-2-3-4-5-6-21(26)16-32-23-12-11-19(13-22(23)27)24-28-14-20(15-29-24)17-7-9-18(10-8-17)25(30)31/h7-15,21H,2-6,16H2,1H3,(H,30,31)
InChIKeyKIPVNTCKPVTXIH-UHFFFAOYSA-N
MW440.49 g/mol
LogP6.34
Rot. Bonds11

About 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid

4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid (PubChem CID 18945861) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid
PubChem CID18945861
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)O)cc3)cn2)cc1F
InChIInChI=1S/C25H26F2N2O3/c1-2-3-4-5-6-21(26)16-32-23-12-11-19(13-22(23)27)24-28-14-20(15-29-24)17-7-9-18(10-8-17)25(30)31/h7-15,21H,2-6,16H2,1H3,(H,30,31)
InChIKeyKIPVNTCKPVTXIH-UHFFFAOYSA-N
XLogP6.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 56.34
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

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-5-pyrimidinyl)-2-ethylphenyl]butanoic acid
CID 53373573
3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504028
4-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504029
2-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504030
3-[3-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]prop-2-ynoxy]benzoic acid
CID 504031
(S)-2-(5-(3-((2-(4-ethoxyphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10027920
(S)-2-(5-(3-((2-(4-isopropylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10367602
(S)-2-(5-(3-((2-(4-tert-butylphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10390756
((1S)-5-{3-[[2-(4-ethylphenyl)-5-methyl-4-pyrimidinyl](methyl)amino]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10411897
4-(6-Amino-5-phenylmethoxy-3-pyridinyl)benzoic acid
CID 21111459
(S)-2-(5-(3-(methyl(5-methyl-2-phenylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439710

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid (CID 18945861) is 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid is CCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)O)cc3)cn2)cc1F.
What is the InChIKey of 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid?
The InChIKey is KIPVNTCKPVTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-2-3-4-5-6-21(26)16-32-23-12-11-19(13-22(23)27)24-28-14-20(15-29-24)17-7-9-18(10-8-17)25(30)31/h7-15,21H,2-6,16H2,1H3,(H,30,31).
What are the key properties of 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid?
4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid has a molecular weight of 440.49 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 18945861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).