[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate

C26H26O4 — CID 142638833

IUPAC[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
SMILESO=C(C=COC(=O)c1ccccc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H26O4/c27-23(8-9-30-25(29)20-4-2-1-3-5-20)21-6-7-24(28)22(13-21)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,28H,10-12,14-16H2
InChIKeyNYLXMDIFYJWKLQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.41
Rot. Bonds5

About [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate

[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate (PubChem CID 142638833) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate.

Molecular Properties

Compound Name[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
PubChem CID142638833
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate
SMILESO=C(C=COC(=O)c1ccccc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C26H26O4/c27-23(8-9-30-25(29)20-4-2-1-3-5-20)21-6-7-24(28)22(13-21)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,28H,10-12,14-16H2
InChIKeyNYLXMDIFYJWKLQ-UHFFFAOYSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
CID 22361450
(3-oxo-3-phenylprop-1-enyl) 4-methoxybenzoate
CID 2825584
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
CID 67663589
1-adamantyl benzoate
CID 2753105
benzoyl 5-(1-adamantyl)-2,4-dimethoxybenzoate
CID 175069112
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
ethenyl 2-(1-adamantyl)benzoate
CID 67204703
3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
CID 86592393
[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate
CID 162574363
2-(1-adamantyl)-4-bromophenol
CID 4670494
2-[3-(1-adamantyl)-4-hydroxyphenyl]-1-benzothiophene-6-carboxylic acid
CID 21217839
methyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-2-fluorophenyl]prop-2-enoate
CID 11463895

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate?
The IUPAC name of [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate (CID 142638833) is [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate.
What is the SMILES notation for [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate?
The canonical SMILES for [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate is O=C(C=COC(=O)c1ccccc1)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate?
The InChIKey is NYLXMDIFYJWKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c27-23(8-9-30-25(29)20-4-2-1-3-5-20)21-6-7-24(28)22(13-21)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,28H,10-12,14-16H2.
What are the key properties of [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate?
[3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-adamantyl)-4-hydroxyphenyl]-3-oxoprop-1-enyl] benzoate is sourced from PubChem (CID 142638833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).