3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid

C15H19Cl2NO3 — CID 123789560

IUPAC3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CN(C(=O)O)C1
InChIInChI=1S/C15H19Cl2NO3/c1-4-21-14-11(9(3)16)5-12(17)8(2)13(14)10-6-18(7-10)15(19)20/h5,9-10H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyLSCZDHSHWLVIRW-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.42
Rot. Bonds4

About 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid

3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid (PubChem CID 123789560) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
PubChem CID123789560
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
SMILESCCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CN(C(=O)O)C1
InChIInChI=1S/C15H19Cl2NO3/c1-4-21-14-11(9(3)16)5-12(17)8(2)13(14)10-6-18(7-10)15(19)20/h5,9-10H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyLSCZDHSHWLVIRW-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine
CID 141364808
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
CID 89420612
benzyl 3-[3-[1-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidine-1-carboxylate
CID 86677657
3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 89420884
tert-butyl 3-[2,3-dichloro-5-(1-chloroethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 86677811
2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 89420813
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 89420920
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
CID 122511227
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
(1S)-1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanol
CID 129411004
3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
CID 89420895
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid (CID 123789560) is 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid is CCOc1c(C(C)Cl)cc(Cl)c(C)c1C1CN(C(=O)O)C1.
What is the InChIKey of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid?
The InChIKey is LSCZDHSHWLVIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-4-21-14-11(9(3)16)5-12(17)8(2)13(14)10-6-18(7-10)15(19)20/h5,9-10H,4,6-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid?
3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid has a molecular weight of 332.23 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 123789560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).