ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C30H32O3 — CID 125282174

IUPACethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O3/c1-3-33-29(31)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-28(32-2)27(15-25)30-16-19-10-20(17-30)12-21(11-19)18-30/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3
InChIKeyJGTUSUDCIQSQBO-UHFFFAOYSA-N
MW440.58 g/mol
LogP7.16
Rot. Bonds5

About ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 125282174) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID125282174
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Nameethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C30H32O3/c1-3-33-29(31)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-28(32-2)27(15-25)30-16-19-10-20(17-30)12-21(11-19)18-30/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3
InChIKeyJGTUSUDCIQSQBO-UHFFFAOYSA-N
XLogP7.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 125282174) is ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is JGTUSUDCIQSQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O3/c1-3-33-29(31)26-7-6-22-13-23(4-5-24(22)14-26)25-8-9-28(32-2)27(15-25)30-16-19-10-20(17-30)12-21(11-19)18-30/h4-9,13-15,19-21H,3,10-12,16-18H2,1-2H3.
What are the key properties of ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 125282174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).