[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate

C27H25F2NO5 — CID 57080274

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
SMILESCOc1cc(C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C27H25F2NO5/c1-17(2)25(19-12-13-22(35-27(28)29)23(15-19)32-3)26(31)34-24(16-30)18-8-7-11-21(14-18)33-20-9-5-4-6-10-20/h4-15,17,24-25,27H,1-3H3
InChIKeyIUKUPZAKJDAFSM-UHFFFAOYSA-N
MW481.50 g/mol
LogP6.64
Rot. Bonds10

About [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate

[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate (PubChem CID 57080274) has the molecular formula C27H25F2NO5 and a molecular weight of 481.50 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
PubChem CID57080274
Molecular FormulaC27H25F2NO5
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
SMILESCOc1cc(C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC(F)F
InChIInChI=1S/C27H25F2NO5/c1-17(2)25(19-12-13-22(35-27(28)29)23(15-19)32-3)26(31)34-24(16-30)18-8-7-11-21(14-18)33-20-9-5-4-6-10-20/h4-15,17,24-25,27H,1-3H3
InChIKeyIUKUPZAKJDAFSM-UHFFFAOYSA-N
XLogP6.64
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate (CID 57080274) is [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate is COc1cc(C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC(F)F.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate?
The InChIKey is IUKUPZAKJDAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO5/c1-17(2)25(19-12-13-22(35-27(28)29)23(15-19)32-3)26(31)34-24(16-30)18-8-7-11-21(14-18)33-20-9-5-4-6-10-20/h4-15,17,24-25,27H,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate has a molecular weight of 481.50 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate is sourced from PubChem (CID 57080274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).