methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate

C18H17ClO3 — CID 135017704

IUPACmethyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2ccccc2)C1
InChIInChI=1S/C18H17ClO3/c1-22-16(20)17(13-7-9-15(19)10-8-13)11-18(21,12-17)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
InChIKeyTWLHXIPPVLRVQZ-UHFFFAOYSA-N
MW316.78 g/mol
LogP3.43
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate

methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate (PubChem CID 135017704) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate
PubChem CID135017704
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Namemethyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2ccccc2)C1
InChIInChI=1S/C18H17ClO3/c1-22-16(20)17(13-7-9-15(19)10-8-13)11-18(21,12-17)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3
InChIKeyTWLHXIPPVLRVQZ-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate (CID 135017704) is methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CC(O)(c2ccccc2)C1.
What is the InChIKey of methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate?
The InChIKey is TWLHXIPPVLRVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-22-16(20)17(13-7-9-15(19)10-8-13)11-18(21,12-17)14-5-3-2-4-6-14/h2-10,21H,11-12H2,1H3.
What are the key properties of methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate?
methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate has a molecular weight of 316.78 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-3-hydroxy-3-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 135017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).