6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid

C23H25O3P — CID 142060293

IUPAC6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESCPCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C
InChIInChI=1S/C23H25O3P/c1-23(2,3)20-13-18(9-10-21(20)26-14-27-4)16-5-6-17-12-19(22(24)25)8-7-15(17)11-16/h5-13,27H,14H2,1-4H3,(H,24,25)
InChIKeyFHHRIUCJSQOBFP-UHFFFAOYSA-N
MW380.42 g/mol
LogP6.15
Rot. Bonds5

About 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid

6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid (PubChem CID 142060293) has the molecular formula C23H25O3P and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid
PubChem CID142060293
Molecular FormulaC23H25O3P
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid
SMILESCPCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C
InChIInChI=1S/C23H25O3P/c1-23(2,3)20-13-18(9-10-21(20)26-14-27-4)16-5-6-17-12-19(22(24)25)8-7-15(17)11-16/h5-13,27H,14H2,1-4H3,(H,24,25)
InChIKeyFHHRIUCJSQOBFP-UHFFFAOYSA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid (CID 142060293) is 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid is CPCOc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C(C)(C)C.
What is the InChIKey of 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is FHHRIUCJSQOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O3P/c1-23(2,3)20-13-18(9-10-21(20)26-14-27-4)16-5-6-17-12-19(22(24)25)8-7-15(17)11-16/h5-13,27H,14H2,1-4H3,(H,24,25).
What are the key properties of 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid?
6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-tert-butyl-4-(methylphosphanylmethoxy)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 142060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).