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

C30H31NO2 — CID 70652771

IUPACmethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate
SMILESCNCc1cc(C(=O)OC)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1
InChIInChI=1S/C30H31NO2/c1-30(2,3)25-13-9-20(10-14-25)27-8-6-7-21-17-22(11-16-28(21)27)26-15-12-23(29(32)33-5)18-24(26)19-31-4/h6-18,31H,19H2,1-5H3
InChIKeyNMIFMHLBZBNVMA-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.98
Rot. Bonds5

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

methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate (PubChem CID 70652771) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate
PubChem CID70652771
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Namemethyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate
SMILESCNCc1cc(C(=O)OC)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1
InChIInChI=1S/C30H31NO2/c1-30(2,3)25-13-9-20(10-14-25)27-8-6-7-21-17-22(11-16-28(21)27)26-15-12-23(29(32)33-5)18-24(26)19-31-4/h6-18,31H,19H2,1-5H3
InChIKeyNMIFMHLBZBNVMA-UHFFFAOYSA-N
XLogP6.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate?
The IUPAC name of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate (CID 70652771) is methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate.
What is the SMILES notation for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate?
The canonical SMILES for methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate is CNCc1cc(C(=O)OC)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1.
What is the InChIKey of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate?
The InChIKey is NMIFMHLBZBNVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-30(2,3)25-13-9-20(10-14-25)27-8-6-7-21-17-22(11-16-28(21)27)26-15-12-23(29(32)33-5)18-24(26)19-31-4/h6-18,31H,19H2,1-5H3.
What are the key properties of methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate?
methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate has a molecular weight of 437.58 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 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-(methylaminomethyl)benzoate is sourced from PubChem (CID 70652771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).