methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate

C28H25NO3 — CID 70681616

IUPACmethyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCC1
InChIInChI=1S/C28H25NO3/c1-31-27(30)24-15-14-23(32-19-22-13-12-20-8-5-6-11-26(20)29-22)18-25(24)28(16-7-17-28)21-9-3-2-4-10-21/h2-6,8-15,18H,7,16-17,19H2,1H3
InChIKeyHIADRKJZKHIKNT-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.07
Rot. Bonds6

About methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70681616) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70681616
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCC1
InChIInChI=1S/C28H25NO3/c1-31-27(30)24-15-14-23(32-19-22-13-12-20-8-5-6-11-26(20)29-22)18-25(24)28(16-7-17-28)21-9-3-2-4-10-21/h2-6,8-15,18H,7,16-17,19H2,1H3
InChIKeyHIADRKJZKHIKNT-UHFFFAOYSA-N
XLogP6.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 70681616) is methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCC1.
What is the InChIKey of methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is HIADRKJZKHIKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-31-27(30)24-15-14-23(32-19-22-13-12-20-8-5-6-11-26(20)29-22)18-25(24)28(16-7-17-28)21-9-3-2-4-10-21/h2-6,8-15,18H,7,16-17,19H2,1H3.
What are the key properties of methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 423.51 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70681616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).