ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate

C19H19NO4 — CID 73387577

IUPACethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc(O)c(-c2cccc(C#N)c2)c(O)c1
InChIInChI=1S/C19H19NO4/c1-4-24-18(23)19(2,3)14-9-15(21)17(16(22)10-14)13-7-5-6-12(8-13)11-20/h5-10,21-22H,4H2,1-3H3
InChIKeyINMUPJKIFMILEE-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.48
Rot. Bonds4

About ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate

ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate (PubChem CID 73387577) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate
PubChem CID73387577
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc(O)c(-c2cccc(C#N)c2)c(O)c1
InChIInChI=1S/C19H19NO4/c1-4-24-18(23)19(2,3)14-9-15(21)17(16(22)10-14)13-7-5-6-12(8-13)11-20/h5-10,21-22H,4H2,1-3H3
InChIKeyINMUPJKIFMILEE-UHFFFAOYSA-N
XLogP3.48
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate (CID 73387577) is ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cc(O)c(-c2cccc(C#N)c2)c(O)c1.
What is the InChIKey of ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate?
The InChIKey is INMUPJKIFMILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-4-24-18(23)19(2,3)14-9-15(21)17(16(22)10-14)13-7-5-6-12(8-13)11-20/h5-10,21-22H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate?
ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate has a molecular weight of 325.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyanophenyl)-3,5-dihydroxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 73387577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).