3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid

C17H17NO2 — CID 79686617

IUPAC3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(c2ccccc2)C1
InChIInChI=1S/C17H17NO2/c1-12-9-14(17(19)20)7-8-16(12)18-10-15(11-18)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyVHTNHDIDNMSSAX-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.30
Rot. Bonds3

About 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid

3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid (PubChem CID 79686617) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
PubChem CID79686617
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CC(c2ccccc2)C1
InChIInChI=1S/C17H17NO2/c1-12-9-14(17(19)20)7-8-16(12)18-10-15(11-18)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyVHTNHDIDNMSSAX-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid (CID 79686617) is 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid is Cc1cc(C(=O)O)ccc1N1CC(c2ccccc2)C1.
What is the InChIKey of 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid?
The InChIKey is VHTNHDIDNMSSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-9-14(17(19)20)7-8-16(12)18-10-15(11-18)13-5-3-2-4-6-13/h2-9,15H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid?
3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-phenylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79686617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).