(1-butan-2-ylanthracen-2-yl)methylphosphonic acid

C19H21O3P — CID 151416779

IUPAC(1-butan-2-ylanthracen-2-yl)methylphosphonic acid
SMILESCCC(C)c1c(CP(=O)(O)O)ccc2cc3ccccc3cc12
InChIInChI=1S/C19H21O3P/c1-3-13(2)19-17(12-23(20,21)22)9-8-16-10-14-6-4-5-7-15(14)11-18(16)19/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyOZRPGJMOJBIABU-UHFFFAOYSA-N
MW328.35 g/mol
LogP5.18
Rot. Bonds4

About (1-butan-2-ylanthracen-2-yl)methylphosphonic acid

(1-butan-2-ylanthracen-2-yl)methylphosphonic acid (PubChem CID 151416779) has the molecular formula C19H21O3P and a molecular weight of 328.35 g/mol. Its IUPAC name is (1-butan-2-ylanthracen-2-yl)methylphosphonic acid.

Molecular Properties

Compound Name(1-butan-2-ylanthracen-2-yl)methylphosphonic acid
PubChem CID151416779
Molecular FormulaC19H21O3P
Molecular Weight328.35 g/mol
Exact Mass328.12
IUPAC Name(1-butan-2-ylanthracen-2-yl)methylphosphonic acid
SMILESCCC(C)c1c(CP(=O)(O)O)ccc2cc3ccccc3cc12
InChIInChI=1S/C19H21O3P/c1-3-13(2)19-17(12-23(20,21)22)9-8-16-10-14-6-4-5-7-15(14)11-18(16)19/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22)
InChIKeyOZRPGJMOJBIABU-UHFFFAOYSA-N
XLogP5.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.35
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-propan-2-yloxyanthracen-2-yl)methylphosphonic acid
CID 150393401
12-butan-2-ylbenzo[a]anthracene
CID 145179734
(1-ethoxynaphthalen-2-yl)methylphosphonic acid
CID 152656147
[1-ethyl-1-[2-(3-phosphonopentan-3-yl)anthracen-1-yl]propyl]phosphonic acid
CID 126564288
anthracen-1-ylmethyl(ethoxy)phosphinic acid
CID 141159186
1,2-diethylanthracene
CID 19372429
2-ethylanthracen-1-amine
CID 23131273
(2-ethylphenyl)methylphosphonic acid
CID 70598773
1-anthracen-9-ylpropan-2-ylphosphonic acid
CID 160754255
[1-[2-(hydroxymethyl)anthracen-1-yl]anthracen-2-yl]methanol
CID 12667018
naphthalen-2-ylmethylphosphonic acid
CID 3696145
(2-ethoxyanthracen-1-yl)phosphonic acid
CID 152670322

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylanthracen-2-yl)methylphosphonic acid?
The IUPAC name of (1-butan-2-ylanthracen-2-yl)methylphosphonic acid (CID 151416779) is (1-butan-2-ylanthracen-2-yl)methylphosphonic acid.
What is the SMILES notation for (1-butan-2-ylanthracen-2-yl)methylphosphonic acid?
The canonical SMILES for (1-butan-2-ylanthracen-2-yl)methylphosphonic acid is CCC(C)c1c(CP(=O)(O)O)ccc2cc3ccccc3cc12.
What is the InChIKey of (1-butan-2-ylanthracen-2-yl)methylphosphonic acid?
The InChIKey is OZRPGJMOJBIABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O3P/c1-3-13(2)19-17(12-23(20,21)22)9-8-16-10-14-6-4-5-7-15(14)11-18(16)19/h4-11,13H,3,12H2,1-2H3,(H2,20,21,22).
What are the key properties of (1-butan-2-ylanthracen-2-yl)methylphosphonic acid?
(1-butan-2-ylanthracen-2-yl)methylphosphonic acid has a molecular weight of 328.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylanthracen-2-yl)methylphosphonic acid is sourced from PubChem (CID 151416779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).