ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate

C22H26O2 — CID 159021181

IUPACethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(-c3ccccc3)cc2)CCC1
InChIInChI=1S/C22H26O2/c1-2-24-21(23)22(16-7-17-22)15-6-8-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14H,2,6-8,15-17H2,1H3
InChIKeyJTSKXOXJTSGBOQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.41
Rot. Bonds7

About ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate

ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate (PubChem CID 159021181) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
PubChem CID159021181
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Nameethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCc2ccc(-c3ccccc3)cc2)CCC1
InChIInChI=1S/C22H26O2/c1-2-24-21(23)22(16-7-17-22)15-6-8-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14H,2,6-8,15-17H2,1H3
InChIKeyJTSKXOXJTSGBOQ-UHFFFAOYSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate (CID 159021181) is ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate is CCOC(=O)C1(CCCc2ccc(-c3ccccc3)cc2)CCC1.
What is the InChIKey of ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate?
The InChIKey is JTSKXOXJTSGBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-2-24-21(23)22(16-7-17-22)15-6-8-18-11-13-20(14-12-18)19-9-4-3-5-10-19/h3-5,9-14H,2,6-8,15-17H2,1H3.
What are the key properties of ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate?
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 159021181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).