ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate

C37H38O4 — CID 22134811

IUPACethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OC)c2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C37H38O4/c1-3-40-36(38)31-16-30-10-9-28(17-32(30)35(19-31)39-2)29-11-12-34(41-23-24-7-5-4-6-8-24)33(18-29)37-20-25-13-26(21-37)15-27(14-25)22-37/h4-12,16-19,25-27H,3,13-15,20-23H2,1-2H3
InChIKeyKDGFTDOTXXXYCB-UHFFFAOYSA-N
MW546.71 g/mol
LogP8.74
Rot. Bonds8

About ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate

ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate (PubChem CID 22134811) has the molecular formula C37H38O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate
PubChem CID22134811
Molecular FormulaC37H38O4
Molecular Weight546.71 g/mol
Exact Mass546.28
IUPAC Nameethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OC)c2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C37H38O4/c1-3-40-36(38)31-16-30-10-9-28(17-32(30)35(19-31)39-2)29-11-12-34(41-23-24-7-5-4-6-8-24)33(18-29)37-20-25-13-26(21-37)15-27(14-25)22-37/h4-12,16-19,25-27H,3,13-15,20-23H2,1-2H3
InChIKeyKDGFTDOTXXXYCB-UHFFFAOYSA-N
XLogP8.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate (CID 22134811) is ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate is CCOC(=O)c1cc(OC)c2cc(-c3ccc(OCc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate?
The InChIKey is KDGFTDOTXXXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O4/c1-3-40-36(38)31-16-30-10-9-28(17-32(30)35(19-31)39-2)29-11-12-34(41-23-24-7-5-4-6-8-24)33(18-29)37-20-25-13-26(21-37)15-27(14-25)22-37/h4-12,16-19,25-27H,3,13-15,20-23H2,1-2H3.
What are the key properties of ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate?
ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-4-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 22134811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).