[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid

C22H18F2N2O3 — CID 69496899

IUPAC[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid
SMILESC=Cc1nc(Oc2cc(C)cc(-c3cccc(CNC(=O)O)c3)c2)c(F)cc1F
InChIInChI=1S/C22H18F2N2O3/c1-3-20-18(23)11-19(24)21(26-20)29-17-8-13(2)7-16(10-17)15-6-4-5-14(9-15)12-25-22(27)28/h3-11,25H,1,12H2,2H3,(H,27,28)
InChIKeyUYJQLXBRPOQXCP-UHFFFAOYSA-N
MW396.39 g/mol
LogP5.54
Rot. Bonds6

About [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid

[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid (PubChem CID 69496899) has the molecular formula C22H18F2N2O3 and a molecular weight of 396.39 g/mol. Its IUPAC name is [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid
PubChem CID69496899
Molecular FormulaC22H18F2N2O3
Molecular Weight396.39 g/mol
Exact Mass396.13
IUPAC Name[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid
SMILESC=Cc1nc(Oc2cc(C)cc(-c3cccc(CNC(=O)O)c3)c2)c(F)cc1F
InChIInChI=1S/C22H18F2N2O3/c1-3-20-18(23)11-19(24)21(26-20)29-17-8-13(2)7-16(10-17)15-6-4-5-14(9-15)12-25-22(27)28/h3-11,25H,1,12H2,2H3,(H,27,28)
InChIKeyUYJQLXBRPOQXCP-UHFFFAOYSA-N
XLogP5.54
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid
CID 69496628
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid
CID 69496632
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496301
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 87858313
2-[[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbutanoic acid
CID 69496555
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 69496833
3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
CID 69496712
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 69496328
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496730
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
CID 45485647
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 69496522

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid (CID 69496899) is [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid is C=Cc1nc(Oc2cc(C)cc(-c3cccc(CNC(=O)O)c3)c2)c(F)cc1F.
What is the InChIKey of [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid?
The InChIKey is UYJQLXBRPOQXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3/c1-3-20-18(23)11-19(24)21(26-20)29-17-8-13(2)7-16(10-17)15-6-4-5-14(9-15)12-25-22(27)28/h3-11,25H,1,12H2,2H3,(H,27,28).
What are the key properties of [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid?
[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid has a molecular weight of 396.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 69496899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).