2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid

C34H31FN2O5 — CID 172727653

IUPAC2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid
SMILESCCCCC(Oc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc(OC)cc4)n3)ccc2c1)C(=O)O
InChIInChI=1S/C34H31FN2O5/c1-3-4-9-31(34(38)39)42-28-17-14-23-18-25(11-10-24(23)19-28)33-36-30(22-12-15-27(40-2)16-13-22)20-32(37-33)41-21-26-7-5-6-8-29(26)35/h5-8,10-20,31H,3-4,9,21H2,1-2H3,(H,38,39)
InChIKeyJASXRIPENSDWMT-UHFFFAOYSA-N
MW566.63 g/mol
LogP7.71
Rot. Bonds12

About 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid

2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid (PubChem CID 172727653) has the molecular formula C34H31FN2O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid
PubChem CID172727653
Molecular FormulaC34H31FN2O5
Molecular Weight566.63 g/mol
Exact Mass566.22
IUPAC Name2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid
SMILESCCCCC(Oc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc(OC)cc4)n3)ccc2c1)C(=O)O
InChIInChI=1S/C34H31FN2O5/c1-3-4-9-31(34(38)39)42-28-17-14-23-18-25(11-10-24(23)19-28)33-36-30(22-12-15-27(40-2)16-13-22)20-32(37-33)41-21-26-7-5-6-8-29(26)35/h5-8,10-20,31H,3-4,9,21H2,1-2H3,(H,38,39)
InChIKeyJASXRIPENSDWMT-UHFFFAOYSA-N
XLogP7.71
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-nitrophenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyacetic acid
CID 24885449
(2R)-2-phenoxyhexanoic acid
CID 71401043
ethyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxyacetate
CID 135932177
5-amino-2-naphthalen-2-yloxypentanoic acid
CID 112514781
sodium 4-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxybutanoate
CID 135932192
2-chloro-6-[(2-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 63932215
2-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethoxy]hexanoic acid
CID 56984986
(2R)-2-bromo-N-[6-[(2-fluorophenyl)methoxy]-1,3-benzothiazol-2-yl]hexanamide
CID 28662843
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
(2S)-2-naphthalen-2-yloxy-N,N-dipropylhexanamide
CID 131850210
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid?
The IUPAC name of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid (CID 172727653) is 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid?
The canonical SMILES for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid is CCCCC(Oc1ccc2cc(-c3nc(OCc4ccccc4F)cc(-c4ccc(OC)cc4)n3)ccc2c1)C(=O)O.
What is the InChIKey of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid?
The InChIKey is JASXRIPENSDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O5/c1-3-4-9-31(34(38)39)42-28-17-14-23-18-25(11-10-24(23)19-28)33-36-30(22-12-15-27(40-2)16-13-22)20-32(37-33)41-21-26-7-5-6-8-29(26)35/h5-8,10-20,31H,3-4,9,21H2,1-2H3,(H,38,39).
What are the key properties of 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid?
2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid has a molecular weight of 566.63 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2-fluorophenyl)methoxy]-6-(4-methoxyphenyl)pyrimidin-2-yl]naphthalen-2-yl]oxyhexanoic acid is sourced from PubChem (CID 172727653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).