ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate

C30H32O3 — CID 143380631

IUPACethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
SMILESC=C.COC(=O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C28H28O3.C2H4/c1-31-27(30)24-5-4-20-11-21(2-3-22(20)12-24)23-6-7-26(29)25(13-23)28-14-17-8-18(15-28)10-19(9-17)16-28;1-2/h2-7,11-13,17-19,29H,8-10,14-16H2,1H3;1-2H2
InChIKeyJLXJUDDTAKIPPV-UHFFFAOYSA-N
MW440.58 g/mol
LogP7.27
Rot. Bonds3

About ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate

ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate (PubChem CID 143380631) has the molecular formula C30H32O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
PubChem CID143380631
Molecular FormulaC30H32O3
Molecular Weight440.58 g/mol
Exact Mass440.24
IUPAC Nameethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
SMILESC=C.COC(=O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C28H28O3.C2H4/c1-31-27(30)24-5-4-20-11-21(2-3-22(20)12-24)23-6-7-26(29)25(13-23)28-14-17-8-18(15-28)10-19(9-17)16-28;1-2/h2-7,11-13,17-19,29H,8-10,14-16H2,1H3;1-2H2
InChIKeyJLXJUDDTAKIPPV-UHFFFAOYSA-N
XLogP7.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124
CID 66755533
CID 66755533
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
CID 21217839
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 154701859
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
CID 11463895
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
CID 10342802

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate (CID 143380631) is ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate is C=C.COC(=O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate?
The InChIKey is JLXJUDDTAKIPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3.C2H4/c1-31-27(30)24-5-4-20-11-21(2-3-22(20)12-24)23-6-7-26(29)25(13-23)28-14-17-8-18(15-28)10-19(9-17)16-28;1-2/h2-7,11-13,17-19,29H,8-10,14-16H2,1H3;1-2H2.
What are the key properties of ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate?
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 7.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 143380631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).