[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate

C15H18NO5P — CID 11585907

IUPAC[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate
SMILESCOc1ccc2cc(CC/C(C)=N/OP(=O)(O)O)ccc2c1
InChIInChI=1S/C15H18NO5P/c1-11(16-21-22(17,18)19)3-4-12-5-6-14-10-15(20-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H2,17,18,19)/b16-11+
InChIKeyGNQUZYLWKZUFMR-LFIBNONCSA-N
MW323.29 g/mol
LogP3.27
Rot. Bonds6

About [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate

[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate (PubChem CID 11585907) has the molecular formula C15H18NO5P and a molecular weight of 323.29 g/mol. Its IUPAC name is [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate
PubChem CID11585907
Molecular FormulaC15H18NO5P
Molecular Weight323.29 g/mol
Exact Mass323.09
IUPAC Name[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate
SMILESCOc1ccc2cc(CC/C(C)=N/OP(=O)(O)O)ccc2c1
InChIInChI=1S/C15H18NO5P/c1-11(16-21-22(17,18)19)3-4-12-5-6-14-10-15(20-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H2,17,18,19)/b16-11+
InChIKeyGNQUZYLWKZUFMR-LFIBNONCSA-N
XLogP3.27
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 68746310
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
1-(6-methoxynaphthalen-2-yl)propan-2-one;propane
CID 144625735
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 110884528
N-[4-(3-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 71379556
2-bromo-N-[2-(7-methoxynaphthalen-2-yl)ethyl]acetamide
CID 19021879
2-(diethylamino)ethyl 3-(6-methoxynaphthalen-2-yl)propanoate
CID 156854026
(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158
4-(6-methoxynaphthalen-2-yl)-2-methylbutan-2-amine
CID 116924817
methyl (2S)-2-amino-3-(6-methoxynaphthalen-2-yl)propanoate
CID 171238349

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate?
The IUPAC name of [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate (CID 11585907) is [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate.
What is the SMILES notation for [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate?
The canonical SMILES for [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate is COc1ccc2cc(CC/C(C)=N/OP(=O)(O)O)ccc2c1.
What is the InChIKey of [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate?
The InChIKey is GNQUZYLWKZUFMR-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18NO5P/c1-11(16-21-22(17,18)19)3-4-12-5-6-14-10-15(20-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3,(H2,17,18,19)/b16-11+.
What are the key properties of [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate?
[(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate has a molecular weight of 323.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(6-methoxynaphthalen-2-yl)butan-2-ylideneamino] dihydrogen phosphate is sourced from PubChem (CID 11585907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).