1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid

C18H18ClNO3 — CID 46872622

IUPAC1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
InChIInChI=1S/C18H18ClNO3/c19-17-8-16(23-12-13-4-2-1-3-5-13)7-6-14(17)9-20-10-15(11-20)18(21)22/h1-8,15H,9-12H2,(H,21,22)
InChIKeyQKQYCTJIQVLCOH-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.44
Rot. Bonds6

About 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 46872622) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID46872622
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
InChIInChI=1S/C18H18ClNO3/c19-17-8-16(23-12-13-4-2-1-3-5-13)7-6-14(17)9-20-10-15(11-20)18(21)22/h1-8,15H,9-12H2,(H,21,22)
InChIKeyQKQYCTJIQVLCOH-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

A-971432
CID 46872626
1-(4-(3,4-Dichlorobenzyloxy)-2-methylbenzyl)azetidine-3-carboxylic acid
CID 46872619
1-[[3-Chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451793
1-[(4-Nonoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 127037695
3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid
CID 23121435
1-[[4-[(2,4-Dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 46872048
1-(4-(1-Phenylethoxy)benzyl)azetidine-3-carboxylic acid
CID 46872507
1-[[4-[(3,4-Dichlorophenyl)methoxy]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 46872620
1-[[4-(4-Chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872625
1-[[2-Fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830723
1-[[2-Chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830724
1-[[4-[[3-(Trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830725

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 46872622) is 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is QKQYCTJIQVLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c19-17-8-16(23-12-13-4-2-1-3-5-13)7-6-14(17)9-20-10-15(11-20)18(21)22/h1-8,15H,9-12H2,(H,21,22).
What are the key properties of 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46872622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).