methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate

C29H29NO3 — CID 70683736

IUPACmethyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H29NO3/c1-29(2,3)27(21-11-6-5-7-12-21)25-18-23(16-17-24(25)28(31)32-4)33-19-22-15-14-20-10-8-9-13-26(20)30-22/h5-18,27H,19H2,1-4H3
InChIKeyIKTQPQFFOWSUSN-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.78
Rot. Bonds6

About methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70683736) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70683736
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H29NO3/c1-29(2,3)27(21-11-6-5-7-12-21)25-18-23(16-17-24(25)28(31)32-4)33-19-22-15-14-20-10-8-9-13-26(20)30-22/h5-18,27H,19H2,1-4H3
InChIKeyIKTQPQFFOWSUSN-UHFFFAOYSA-N
XLogP6.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 70683736) is methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is IKTQPQFFOWSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-29(2,3)27(21-11-6-5-7-12-21)25-18-23(16-17-24(25)28(31)32-4)33-19-22-15-14-20-10-8-9-13-26(20)30-22/h5-18,27H,19H2,1-4H3.
What are the key properties of methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-1-phenylpropyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70683736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).