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

C24H27Cl2NO5 — CID 159152478

IUPAC3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3.C11H12ClNO2/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)11(15)5-7(6-11)10(13)14/h3-6,9,16H,2,7-8H2,1H3;1-4,7,15H,5-6H2,(H2,13,14)
InChIKeyKJMBVPYSVLAACA-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.92
Rot. Bonds5

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

3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (PubChem CID 159152478) has the molecular formula C24H27Cl2NO5 and a molecular weight of 480.39 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
PubChem CID159152478
Molecular FormulaC24H27Cl2NO5
Molecular Weight480.39 g/mol
Exact Mass479.13
IUPAC Name3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClO3.C11H12ClNO2/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)11(15)5-7(6-11)10(13)14/h3-6,9,16H,2,7-8H2,1H3;1-4,7,15H,5-6H2,(H2,13,14)
InChIKeyKJMBVPYSVLAACA-UHFFFAOYSA-N
XLogP3.92
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(4-chlorophenyl)phenyl]-2-hydroxyethyl]-N-hydroxy-4-methylpentanamide
CID 9863762
4,4-Bis(4-chlorophenyl)-4-hydroxy-2-propan-2-ylbutanamide
CID 70457768
2-[2,2-Bis(4-chlorophenyl)-2-hydroxyethyl]pentanamide
CID 70457772
3-(4-Chlorophenyl)-3-hydroxycyclobutane-1-carboxamide
CID 142422577
Ethane;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 142422740
3-(4-Chlorophenyl)-3-hydroxycyclobutane-1-carbonitrile;3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide
CID 157835547
3-(4-Chlorophenyl)-3-fluorocyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate
CID 158695029
Ethyl 3-(4-chlorophenyl)cyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 161584989
3-(4-Chlorophenyl)cyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 161622918
Ethyl 3-(4-chlorophenyl)-3-fluorocyclobutane-1-carboxylate;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate
CID 162072592
6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxane-4-carboxamide
CID 10474982
6-(4-Chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxane-4-carboxamide
CID 11725288

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate (CID 159152478) is 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is CCOC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.NC(=O)C1CC(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is KJMBVPYSVLAACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3.C11H12ClNO2/c1-2-17-12(15)9-7-13(16,8-9)10-3-5-11(14)6-4-10;12-9-3-1-8(2-4-9)11(15)5-7(6-11)10(13)14/h3-6,9,16H,2,7-8H2,1H3;1-4,7,15H,5-6H2,(H2,13,14).
What are the key properties of 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate?
3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 480.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxamide;ethyl 3-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 159152478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).