[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate

C28H23FN2O3 — CID 54418341

IUPAC[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2F)n1)c1ccc2ccccc2c1
InChIInChI=1S/C28H23FN2O3/c1-18(2)27(21-15-14-19-8-3-4-9-20(19)16-21)28(32)34-25(17-30)23-11-7-13-26(31-23)33-24-12-6-5-10-22(24)29/h3-16,18,25,27H,1-2H3
InChIKeyVZAPNQSRVPGYDA-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.71
Rot. Bonds7

About [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate

[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate (PubChem CID 54418341) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Name[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate
PubChem CID54418341
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2F)n1)c1ccc2ccccc2c1
InChIInChI=1S/C28H23FN2O3/c1-18(2)27(21-15-14-19-8-3-4-9-20(19)16-21)28(32)34-25(17-30)23-11-7-13-26(31-23)33-24-12-6-5-10-22(24)29/h3-16,18,25,27H,1-2H3
InChIKeyVZAPNQSRVPGYDA-UHFFFAOYSA-N
XLogP6.71
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
CID 70599710
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
CID 70590647
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
CID 70590646
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
CID 88751979
[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 54101824
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
1-[6-(4-fluorophenoxy)-2-pyridinyl]ethyl 4-(4-fluorophenyl)-2-propan-2-ylbut-3-enoate
CID 54316819
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
[(S)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] acetate
CID 10107984
[cyano-(4-fluoro-3-phenoxyphenyl)methyl] 4-chloro-4-phenyl-2-propan-2-ylbut-3-enoate
CID 54241750

Frequently Asked Questions

What is the IUPAC name of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate?
The IUPAC name of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate (CID 54418341) is [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate.
What is the SMILES notation for [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate?
The canonical SMILES for [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate is CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2F)n1)c1ccc2ccccc2c1.
What is the InChIKey of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate?
The InChIKey is VZAPNQSRVPGYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O3/c1-18(2)27(21-15-14-19-8-3-4-9-20(19)16-21)28(32)34-25(17-30)23-11-7-13-26(31-23)33-24-12-6-5-10-22(24)29/h3-16,18,25,27H,1-2H3.
What are the key properties of [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate?
[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate has a molecular weight of 454.50 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate is sourced from PubChem (CID 54418341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).