(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate

C21H21O4P — CID 172856957

IUPAC(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
SMILESCOc1cccc(OC)c1C(=O)P(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H19O3P.H2O/c1-23-18-14-9-15-19(24-2)20(18)21(22)25(16-10-5-3-6-11-16)17-12-7-4-8-13-17;/h3-15H,1-2H3;1H2
InChIKeyYHFSXNXWTYVISB-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.15
Rot. Bonds6

About (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate

(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate (PubChem CID 172856957) has the molecular formula C21H21O4P and a molecular weight of 368.37 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
PubChem CID172856957
Molecular FormulaC21H21O4P
Molecular Weight368.37 g/mol
Exact Mass368.12
IUPAC Name(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate
SMILESCOc1cccc(OC)c1C(=O)P(c1ccccc1)c1ccccc1.O
InChIInChI=1S/C21H19O3P.H2O/c1-23-18-14-9-15-19(24-2)20(18)21(22)25(16-10-5-3-6-11-16)17-12-7-4-8-13-17;/h3-15H,1-2H3;1H2
InChIKeyYHFSXNXWTYVISB-UHFFFAOYSA-N
XLogP3.15
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl)-[phenyl-(2,4,6-trichlorobenzoyl)phosphanyl]methanone
CID 70141712
diphenylphosphanyl-(2,4,6-trimethylphenyl)methanone
CID 161445922
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
[butyl(ethyl)phosphanyl]-(2,6-dimethoxyphenyl)methanone
CID 154288254
4-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 70096567
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
[3,5-bis(chloromethyl)-2,4,6-trimethylphenyl]-diphenylphosphanylmethanone
CID 135303084
2-methoxyphenol;oxalic acid
CID 162319729
2-[(2,6-dimethoxyphenyl)-phenylphosphanyl]-3-methoxyphenol
CID 12977583
2-diphenylphosphanyl-6-methoxyphenol
CID 58759318
diphenylphosphanyl-(2,4,6-triphenylphenyl)methanone
CID 141124682

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate?
The IUPAC name of (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate (CID 172856957) is (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate.
What is the SMILES notation for (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate?
The canonical SMILES for (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate is COc1cccc(OC)c1C(=O)P(c1ccccc1)c1ccccc1.O.
What is the InChIKey of (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate?
The InChIKey is YHFSXNXWTYVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O3P.H2O/c1-23-18-14-9-15-19(24-2)20(18)21(22)25(16-10-5-3-6-11-16)17-12-7-4-8-13-17;/h3-15H,1-2H3;1H2.
What are the key properties of (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate?
(2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate has a molecular weight of 368.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-diphenylphosphanylmethanone;hydrate is sourced from PubChem (CID 172856957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).