[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid

C18H15O4P — CID 150400148

IUPAC[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid
SMILESC=C(C)C(=O)c1ccc2cc3ccccc3cc2c1P(=O)(O)O
InChIInChI=1S/C18H15O4P/c1-11(2)17(19)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)23(20,21)22/h3-10H,1H2,2H3,(H2,20,21,22)
InChIKeyHDPJXEPFGWFPGP-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.55
Rot. Bonds3

About [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid

[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid (PubChem CID 150400148) has the molecular formula C18H15O4P and a molecular weight of 326.29 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid
PubChem CID150400148
Molecular FormulaC18H15O4P
Molecular Weight326.29 g/mol
Exact Mass326.07
IUPAC Name[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid
SMILESC=C(C)C(=O)c1ccc2cc3ccccc3cc2c1P(=O)(O)O
InChIInChI=1S/C18H15O4P/c1-11(2)17(19)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)23(20,21)22/h3-10H,1H2,2H3,(H2,20,21,22)
InChIKeyHDPJXEPFGWFPGP-UHFFFAOYSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoanthracen-1-yl)-2-methylprop-2-en-1-one
CID 174365410
(2-ethoxyanthracen-1-yl)phosphonic acid
CID 152670322
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
tetracen-5-ylmethyl 2-methylprop-2-enoate
CID 59584223
carbanide;europium;2,2,2-trifluoro-1-(1-hydroxyanthracen-2-yl)ethanone
CID 20798412
1-(2,3,4-triacetylpentacen-1-yl)ethanone
CID 87274397
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266
1-(3-acetylnaphthalen-2-yl)ethanone
CID 13300196
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
acetic acid;benzo[a]anthracene-1,2-diol
CID 57354146
1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
CID 19760770
anthracene-1,4-dicarbonyl chloride
CID 21424527

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid?
The IUPAC name of [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid (CID 150400148) is [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid.
What is the SMILES notation for [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid?
The canonical SMILES for [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid is C=C(C)C(=O)c1ccc2cc3ccccc3cc2c1P(=O)(O)O.
What is the InChIKey of [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid?
The InChIKey is HDPJXEPFGWFPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15O4P/c1-11(2)17(19)15-8-7-14-9-12-5-3-4-6-13(12)10-16(14)18(15)23(20,21)22/h3-10H,1H2,2H3,(H2,20,21,22).
What are the key properties of [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid?
[2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid has a molecular weight of 326.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enoyl)anthracen-1-yl]phosphonic acid is sourced from PubChem (CID 150400148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).