ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate

C38H32O4 — CID 73334050

IUPACethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccc4ccccc4c3)c2)cc1Cc1ccc2ccccc2c1
InChIInChI=1S/C38H32O4/c1-2-41-38(40)25-42-37-18-16-33(24-35(37)22-27-12-14-29-8-4-6-10-31(29)20-27)32-15-17-36(39)34(23-32)21-26-11-13-28-7-3-5-9-30(28)19-26/h3-20,23-24,39H,2,21-22,25H2,1H3
InChIKeyZDHBBEPXBWELPC-UHFFFAOYSA-N
MW552.67 g/mol
LogP8.49
Rot. Bonds9

About ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate

ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate (PubChem CID 73334050) has the molecular formula C38H32O4 and a molecular weight of 552.67 g/mol. Its IUPAC name is ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
PubChem CID73334050
Molecular FormulaC38H32O4
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC Nameethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccc4ccccc4c3)c2)cc1Cc1ccc2ccccc2c1
InChIInChI=1S/C38H32O4/c1-2-41-38(40)25-42-37-18-16-33(24-35(37)22-27-12-14-29-8-4-6-10-31(29)20-27)32-15-17-36(39)34(23-32)21-26-11-13-28-7-3-5-9-30(28)19-26/h3-20,23-24,39H,2,21-22,25H2,1H3
InChIKeyZDHBBEPXBWELPC-UHFFFAOYSA-N
XLogP8.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate (CID 73334050) is ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(O)c(Cc3ccc4ccccc4c3)c2)cc1Cc1ccc2ccccc2c1.
What is the InChIKey of ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
The InChIKey is ZDHBBEPXBWELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O4/c1-2-41-38(40)25-42-37-18-16-33(24-35(37)22-27-12-14-29-8-4-6-10-31(29)20-27)32-15-17-36(39)34(23-32)21-26-11-13-28-7-3-5-9-30(28)19-26/h3-20,23-24,39H,2,21-22,25H2,1H3.
What are the key properties of ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate?
ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate has a molecular weight of 552.67 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]-2-(naphthalen-2-ylmethyl)phenoxy]acetate is sourced from PubChem (CID 73334050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).