1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C16H18ClNO5 — CID 167926695

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCCNC(=O)C12CC(C(=O)O)(CO1)C2
InChIInChI=1S/C16H18ClNO5/c1-10-6-11(17)2-3-12(10)22-5-4-18-13(19)16-7-15(8-16,9-23-16)14(20)21/h2-3,6H,4-5,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyUZUBYFWHGFYZKO-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 167926695) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID167926695
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCCNC(=O)C12CC(C(=O)O)(CO1)C2
InChIInChI=1S/C16H18ClNO5/c1-10-6-11(17)2-3-12(10)22-5-4-18-13(19)16-7-15(8-16,9-23-16)14(20)21/h2-3,6H,4-5,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyUZUBYFWHGFYZKO-UHFFFAOYSA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[3-(4-chloro-2-methylphenoxy)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748063
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2,6-dimethoxybenzamide
CID 113102587
2-(4-bromophenyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]acetamide
CID 113102620
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976610
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 112976506
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 112976514
N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113102607
2-(4-chloro-2-methylphenoxy)-N-(2-phenoxyethyl)acetamide
CID 26903383
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-methoxybenzamide
CID 113102585
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 112976538

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 167926695) is 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is Cc1cc(Cl)ccc1OCCNC(=O)C12CC(C(=O)O)(CO1)C2.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is UZUBYFWHGFYZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-10-6-11(17)2-3-12(10)22-5-4-18-13(19)16-7-15(8-16,9-23-16)14(20)21/h2-3,6H,4-5,7-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)ethylcarbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 167926695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).