methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate

C31H33NO2 — CID 70652857

IUPACmethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN(C)C)c1
InChIInChI=1S/C31H33NO2/c1-31(2,3)26-14-10-21(11-15-26)28-9-7-8-22-18-23(12-17-29(22)28)27-16-13-24(30(33)34-6)19-25(27)20-32(4)5/h7-19H,20H2,1-6H3
InChIKeyRJFOAQQTWFVBKQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.32
Rot. Bonds5

About methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate

methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate (PubChem CID 70652857) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate
PubChem CID70652857
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN(C)C)c1
InChIInChI=1S/C31H33NO2/c1-31(2,3)26-14-10-21(11-15-26)28-9-7-8-22-18-23(12-17-29(22)28)27-16-13-24(30(33)34-6)19-25(27)20-32(4)5/h7-19H,20H2,1-6H3
InChIKeyRJFOAQQTWFVBKQ-UHFFFAOYSA-N
XLogP7.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]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 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate (CID 70652857) is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate is COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN(C)C)c1.
What is the InChIKey of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate?
The InChIKey is RJFOAQQTWFVBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO2/c1-31(2,3)26-14-10-21(11-15-26)28-9-7-8-22-18-23(12-17-29(22)28)27-16-13-24(30(33)34-6)19-25(27)20-32(4)5/h7-19H,20H2,1-6H3.
What are the key properties of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate?
methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate has a molecular weight of 451.61 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 70652857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).