2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione

C15H17O3P — CID 144551872

IUPAC2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
SMILESCC(CP)CCOC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17O3P/c1-10(9-19)6-7-18-14-8-13(16)11-4-2-3-5-12(11)15(14)17/h2-5,8,10H,6-7,9,19H2,1H3
InChIKeyMMOVCHFTRMYYDC-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.87
Rot. Bonds5

About 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione

2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione (PubChem CID 144551872) has the molecular formula C15H17O3P and a molecular weight of 276.27 g/mol. Its IUPAC name is 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
PubChem CID144551872
Molecular FormulaC15H17O3P
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
SMILESCC(CP)CCOC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17O3P/c1-10(9-19)6-7-18-14-8-13(16)11-4-2-3-5-12(11)15(14)17/h2-5,8,10H,6-7,9,19H2,1H3
InChIKeyMMOVCHFTRMYYDC-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethoxy)naphthalene-1,4-dione
CID 139943369
2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
(1,4-dioxonaphthalen-2-yl) formate
CID 175556159
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
5-hydroxy-2-propoxynaphthalene-1,4-dione
CID 162848095
2-cyclopropyloxynaphthalene-1,4-dione
CID 139943522
2-(dimethoxymethyl)naphthalene-1,4-dione
CID 139943510
(1,4-dioxonaphthalen-2-yl) benzenesulfonate
CID 23275962
2-methylnaphthalene-1,4-dione
CID 102070817
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669
3-propoxyphenalen-1-one
CID 2825197
2-methyl-3-(3-sulfanylpropoxy)naphthalene-1,4-dione
CID 144551857

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione (CID 144551872) is 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione is CC(CP)CCOC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione?
The InChIKey is MMOVCHFTRMYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3P/c1-10(9-19)6-7-18-14-8-13(16)11-4-2-3-5-12(11)15(14)17/h2-5,8,10H,6-7,9,19H2,1H3.
What are the key properties of 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione?
2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione has a molecular weight of 276.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione is sourced from PubChem (CID 144551872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).