methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate

C31H33NO3 — CID 19429727

IUPACmethyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate
SMILESCCNC(=O)c1ccc2cc(-c3ccc(C(=O)OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C31H33NO3/c1-3-32-29(33)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-27(30(34)35-2)28(15-25)31-16-19-10-20(17-31)12-21(11-19)18-31/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3,(H,32,33)
InChIKeyRFSPHIXAJOYMLY-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.51
Rot. Bonds5

About methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate

methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate (PubChem CID 19429727) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate
PubChem CID19429727
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Namemethyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate
SMILESCCNC(=O)c1ccc2cc(-c3ccc(C(=O)OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C31H33NO3/c1-3-32-29(33)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-27(30(34)35-2)28(15-25)31-16-19-10-20(17-31)12-21(11-19)18-31/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3,(H,32,33)
InChIKeyRFSPHIXAJOYMLY-UHFFFAOYSA-N
XLogP6.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate?
The IUPAC name of methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate (CID 19429727) is methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate is CCNC(=O)c1ccc2cc(-c3ccc(C(=O)OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate?
The InChIKey is RFSPHIXAJOYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-3-32-29(33)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-27(30(34)35-2)28(15-25)31-16-19-10-20(17-31)12-21(11-19)18-31/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3,(H,32,33).
What are the key properties of methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate?
methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate has a molecular weight of 467.61 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-4-[6-(ethylcarbamoyl)naphthalen-2-yl]benzoate is sourced from PubChem (CID 19429727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).