2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid

C20H18ClF2NO3 — CID 167435540

IUPAC2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)CC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H18ClF2NO3/c21-15-6-5-14(17(23)10-15)11-27-20-16(22)7-8-18(24-20)13-3-1-12(2-4-13)9-19(25)26/h3,5-8,10,12H,1-2,4,9,11H2,(H,25,26)
InChIKeyYXWPJTAJPMEJOJ-UHFFFAOYSA-N
MW393.82 g/mol
LogP5.25
Rot. Bonds6

About 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid

2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid (PubChem CID 167435540) has the molecular formula C20H18ClF2NO3 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid
PubChem CID167435540
Molecular FormulaC20H18ClF2NO3
Molecular Weight393.82 g/mol
Exact Mass393.09
IUPAC Name2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid
SMILESO=C(O)CC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C20H18ClF2NO3/c21-15-6-5-14(17(23)10-15)11-27-20-16(22)7-8-18(24-20)13-3-1-12(2-4-13)9-19(25)26/h3,5-8,10,12H,1-2,4,9,11H2,(H,25,26)
InChIKeyYXWPJTAJPMEJOJ-UHFFFAOYSA-N
XLogP5.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.82
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid with MolForge

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Related Compounds

Picoxystrobin metabolite 2
CID 139597010
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[6-(2-Chloro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 9978895
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
6-[4-(4-Chloro-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10001576
2,2-Dimethyl-6-[(4,6-diphenyl-2-pyridyl)oxy]hexanoic acid
CID 10023244
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[4-(3-Chloro-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10047140
6-[4-(4-Chloro-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10069416
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
2-Methyl-6-(6-phenyl-4-p-tolyl-pyridin-2-yloxy)-hexanoic acid
CID 10091738
4-(4,6-Diphenyl-2-pyridyloxy)butanoic acid
CID 10314767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid (CID 167435540) is 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid is O=C(O)CC1CC=C(c2ccc(F)c(OCc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid?
The InChIKey is YXWPJTAJPMEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO3/c21-15-6-5-14(17(23)10-15)11-27-20-16(22)7-8-18(24-20)13-3-1-12(2-4-13)9-19(25)26/h3,5-8,10,12H,1-2,4,9,11H2,(H,25,26).
What are the key properties of 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid?
2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid has a molecular weight of 393.82 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]cyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 167435540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).