(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile

C13H16NO4P — CID 11865132

IUPAC(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCCO[P@](C)(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16NO4P/c1-4-18-19(3,16)12(9-14)13(15)10-5-7-11(17-2)8-6-10/h5-8,12H,4H2,1-3H3/t12-,19+/m1/s1
InChIKeyBVCZWLDHNUNFGC-BLVKFPJESA-N
MW281.25 g/mol
LogP2.71
Rot. Bonds6

About (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile

(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile (PubChem CID 11865132) has the molecular formula C13H16NO4P and a molecular weight of 281.25 g/mol. Its IUPAC name is (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
PubChem CID11865132
Molecular FormulaC13H16NO4P
Molecular Weight281.25 g/mol
Exact Mass281.08
IUPAC Name(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
SMILESCCO[P@](C)(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16NO4P/c1-4-18-19(3,16)12(9-14)13(15)10-5-7-11(17-2)8-6-10/h5-8,12H,4H2,1-3H3/t12-,19+/m1/s1
InChIKeyBVCZWLDHNUNFGC-BLVKFPJESA-N
XLogP2.71
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
CID 90222487
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 98449864
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile (CID 11865132) is (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile is CCO[P@](C)(=O)[C@H](C#N)C(=O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile?
The InChIKey is BVCZWLDHNUNFGC-BLVKFPJESA-N. The full InChI is InChI=1S/C13H16NO4P/c1-4-18-19(3,16)12(9-14)13(15)10-5-7-11(17-2)8-6-10/h5-8,12H,4H2,1-3H3/t12-,19+/m1/s1.
What are the key properties of (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile?
(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile has a molecular weight of 281.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 11865132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).