[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate

C26H29O4P — CID 143714574

IUPAC[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)Oc2ccc(P(C)(=O)OC3C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C26H29O4P/c1-3-17-4-6-20(7-5-17)26(27)29-23-8-10-24(11-9-23)31(2,28)30-25-21-13-18-12-19(15-21)16-22(25)14-18/h3-11,18-19,21-22,25H,1,12-16H2,2H3
InChIKeyFNBOLGONNZQEHG-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.92
Rot. Bonds6

About [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate

[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate (PubChem CID 143714574) has the molecular formula C26H29O4P and a molecular weight of 436.49 g/mol. Its IUPAC name is [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate
PubChem CID143714574
Molecular FormulaC26H29O4P
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)Oc2ccc(P(C)(=O)OC3C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C26H29O4P/c1-3-17-4-6-20(7-5-17)26(27)29-23-8-10-24(11-9-23)31(2,28)30-25-21-13-18-12-19(15-21)16-22(25)14-18/h3-11,18-19,21-22,25H,1,12-16H2,2H3
InChIKeyFNBOLGONNZQEHG-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
[2-(4-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
CID 177265951
(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate
CID 101417269
[2-(2-hydroxyphenyl)-2-adamantyl] 4-ethenylbenzoate
CID 177265958
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
[3-methyl-5-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-ethenylbenzoate
CID 155119938
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
(4-ethenylphenyl) acetate;oxirane
CID 158488844
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 87179064
2-methoxyethyl 4-ethenylbenzoate
CID 58960727

Frequently Asked Questions

What is the IUPAC name of [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate?
The IUPAC name of [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate (CID 143714574) is [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate.
What is the SMILES notation for [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate?
The canonical SMILES for [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)Oc2ccc(P(C)(=O)OC3C4CC5CC(C4)CC3C5)cc2)cc1.
What is the InChIKey of [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate?
The InChIKey is FNBOLGONNZQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O4P/c1-3-17-4-6-20(7-5-17)26(27)29-23-8-10-24(11-9-23)31(2,28)30-25-21-13-18-12-19(15-21)16-22(25)14-18/h3-11,18-19,21-22,25H,1,12-16H2,2H3.
What are the key properties of [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate?
[4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate has a molecular weight of 436.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-adamantyloxy(methyl)phosphoryl]phenyl] 4-ethenylbenzoate is sourced from PubChem (CID 143714574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).