ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate

C26H29Cl2FO5 — CID 162072592

IUPACethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClFO2.C13H15ClO3/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3;3-6,9,16H,2,7-8H2,1H3
InChIKeyZBHCTWBYHAMSEK-UHFFFAOYSA-N
MW511.42 g/mol
LogP5.98
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate

ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 162072592) has the molecular formula C26H29Cl2FO5 and a molecular weight of 511.42 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID162072592
Molecular FormulaC26H29Cl2FO5
Molecular Weight511.42 g/mol
Exact Mass510.14
IUPAC Nameethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H14ClFO2.C13H15ClO3/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3;3-6,9,16H,2,7-8H2,1H3
InChIKeyZBHCTWBYHAMSEK-UHFFFAOYSA-N
XLogP5.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Chlorobenzilate
CID 10522
Chloropropylate
CID 22094
Methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 91654464
ethyl (2R,3S)-3-(4-chlorophenyl)-2-(4-fluorophenyl)-2-hydroxybutanoate
CID 134955879
ethyl (3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxybutanoate
CID 134965292
propan-2-yl (4R,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-hydroxy-2-methylpentanoate
CID 66552259
4-[4-(4-Chlorophenyl)-2-fluorophenyl]-4-hydroxybutanoic acid
CID 21180589
4-(2'-Fluoro-4'-chloro-4-biphenylyl)-4-hydroxy-butyric acid
CID 21437914
4-[4-(4-Chlorophenyl)-3-fluorophenyl]-4-hydroxybutanoic acid
CID 22113424
Tert-butyl 2-[4-[1-(4-chlorophenyl)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]acetate
CID 58397372
4-O-benzyl 1-O-tert-butyl (2R,3R)-2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
CID 90079892
4-O-benzyl 1-O-tert-butyl 2-(4-chlorophenyl)-3-(3,3,3-trifluoropropyl)butanedioate
CID 90079893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 162072592) is ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is CCOC(=O)C1CC(F)(c2ccc(Cl)cc2)C1.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is ZBHCTWBYHAMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2.C13H15ClO3/c1-2-17-12(16)9-7-13(15,8-9)10-3-5-11(14)6-4-10;1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8H2,1H3;3-6,9,16H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 511.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 162072592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).