ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate

C31H33NO4 — CID 73333825

IUPACethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1Cc1ccc2ccccc2c1
InChIInChI=1S/C31H33NO4/c1-4-34-31(33)22-36-30-16-13-27(25-11-14-29(15-12-25)35-18-17-32(2)3)21-28(30)20-23-9-10-24-7-5-6-8-26(24)19-23/h5-16,19,21H,4,17-18,20,22H2,1-3H3
InChIKeyGYSBQOMRXKZULX-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.98
Rot. Bonds11

About ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate

ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate (PubChem CID 73333825) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
PubChem CID73333825
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Nameethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1Cc1ccc2ccccc2c1
InChIInChI=1S/C31H33NO4/c1-4-34-31(33)22-36-30-16-13-27(25-11-14-29(15-12-25)35-18-17-32(2)3)21-28(30)20-23-9-10-24-7-5-6-8-26(24)19-23/h5-16,19,21H,4,17-18,20,22H2,1-3H3
InChIKeyGYSBQOMRXKZULX-UHFFFAOYSA-N
XLogP5.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate (CID 73333825) is ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1Cc1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The InChIKey is GYSBQOMRXKZULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-4-34-31(33)22-36-30-16-13-27(25-11-14-29(15-12-25)35-18-17-32(2)3)21-28(30)20-23-9-10-24-7-5-6-8-26(24)19-23/h5-16,19,21H,4,17-18,20,22H2,1-3H3.
What are the key properties of ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate has a molecular weight of 483.61 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate is sourced from PubChem (CID 73333825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).