methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate

C30H31NO3 — CID 70696345

IUPACmethyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-30(2,3)19-27(21-10-6-5-7-11-21)26-18-24(16-17-25(26)29(32)33-4)34-20-23-15-14-22-12-8-9-13-28(22)31-23/h5-18,27H,19-20H2,1-4H3
InChIKeyVDYBIDURRQJAIM-UHFFFAOYSA-N
MW453.58 g/mol
LogP7.17
Rot. Bonds7

About methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70696345) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70696345
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Namemethyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C30H31NO3/c1-30(2,3)19-27(21-10-6-5-7-11-21)26-18-24(16-17-25(26)29(32)33-4)34-20-23-15-14-22-12-8-9-13-28(22)31-23/h5-18,27H,19-20H2,1-4H3
InChIKeyVDYBIDURRQJAIM-UHFFFAOYSA-N
XLogP7.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 70696345) is methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is VDYBIDURRQJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-30(2,3)19-27(21-10-6-5-7-11-21)26-18-24(16-17-25(26)29(32)33-4)34-20-23-15-14-22-12-8-9-13-28(22)31-23/h5-18,27H,19-20H2,1-4H3.
What are the key properties of methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 453.58 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70696345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).