ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate

C19H20O4 — CID 118951537

IUPACethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H20O4/c1-2-22-18(20)14-12-19(21,13-14)15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-11,14,21H,2,12-13H2,1H3
InChIKeyGHALBFGKZKXTFM-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.64
Rot. Bonds5

About ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate

ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 118951537) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
PubChem CID118951537
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Nameethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C19H20O4/c1-2-22-18(20)14-12-19(21,13-14)15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-11,14,21H,2,12-13H2,1H3
InChIKeyGHALBFGKZKXTFM-UHFFFAOYSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate (CID 118951537) is ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate is CCOC(=O)C1CC(O)(c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is GHALBFGKZKXTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-2-22-18(20)14-12-19(21,13-14)15-7-6-10-17(11-15)23-16-8-4-3-5-9-16/h3-11,14,21H,2,12-13H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate?
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 118951537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).