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

C30H29NO3 — CID 68893091

IUPACmethyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C30H29NO3/c1-29(2)19-30(20-29,22-10-5-4-6-11-22)26-17-24(15-16-25(26)28(32)33-3)34-18-23-14-13-21-9-7-8-12-27(21)31-23/h4-17H,18-20H2,1-3H3
InChIKeyIOYFPEKFAQUWHT-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.71
Rot. Bonds6

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

methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 68893091) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID68893091
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namemethyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C30H29NO3/c1-29(2)19-30(20-29,22-10-5-4-6-11-22)26-17-24(15-16-25(26)28(32)33-3)34-18-23-14-13-21-9-7-8-12-27(21)31-23/h4-17H,18-20H2,1-3H3
InChIKeyIOYFPEKFAQUWHT-UHFFFAOYSA-N
XLogP6.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.71
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-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 68893091) is methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)(C)C1.
What is the InChIKey of methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is IOYFPEKFAQUWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-29(2)19-30(20-29,22-10-5-4-6-11-22)26-17-24(15-16-25(26)28(32)33-3)34-18-23-14-13-21-9-7-8-12-27(21)31-23/h4-17H,18-20H2,1-3H3.
What are the key properties of methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 451.57 g/mol, XLogP of 6.71, 6 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-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 68893091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).