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

C15H21ClO3 — CID 142422740

IUPACethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCC.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3.C2H6/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;1-2/h3-6,9,16H,2,7-8H2,1H3;1-2H3
InChIKeyOZFYLJPIWDNMPF-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.53
Rot. Bonds3

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

ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 142422740) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID142422740
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Nameethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCC.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3.C2H6/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;1-2/h3-6,9,16H,2,7-8H2,1H3;1-2H3
InChIKeyOZFYLJPIWDNMPF-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Chloropropylate
CID 22094
Succinic acid, p-chloro-alpha-isopentylbenzyl ester
CID 24846214
Succinic acid, p-chloro-alpha-pentylbenzyl ester
CID 24846215
Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
CID 89439
2-(4-Chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
rac-(2R,3R)-2-(4-chlorophenyl)oxolane-3-carboxylic acid
CID 91647701
Methyl 3-(3-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 91654464
Ethyl 3-(2-chlorophenyl)-3-hydroxy-2-methylpropanoate
CID 118722966
3-(4-Chlorophenyl)-4-hydroxybutyric acid
CID 133296
4-Chloro-beta-(hydroxymethyl)benzenepropanoic acid
CID 6452751
ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate
CID 5325622
ethyl (3R)-3-(4-chlorophenyl)-3-hydroxypropanoate
CID 11042510

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 142422740) is ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is CC.CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is OZFYLJPIWDNMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3.C2H6/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;1-2/h3-6,9,16H,2,7-8H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 284.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 142422740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).