propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate

C20H22ClO4P — CID 172747267

IUPACpropan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
SMILESCc1cccc(Cl)c1C(=O)P(=O)(CCC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C20H22ClO4P/c1-14(2)25-18(22)12-13-26(24,16-9-5-4-6-10-16)20(23)19-15(3)8-7-11-17(19)21/h4-11,14H,12-13H2,1-3H3
InChIKeyJWWPODGVEDFOQD-UHFFFAOYSA-N
MW392.82 g/mol
LogP4.82
Rot. Bonds7

About propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate

propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate (PubChem CID 172747267) has the molecular formula C20H22ClO4P and a molecular weight of 392.82 g/mol. Its IUPAC name is propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
PubChem CID172747267
Molecular FormulaC20H22ClO4P
Molecular Weight392.82 g/mol
Exact Mass392.09
IUPAC Namepropan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate
SMILESCc1cccc(Cl)c1C(=O)P(=O)(CCC(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C20H22ClO4P/c1-14(2)25-18(22)12-13-26(24,16-9-5-4-6-10-16)20(23)19-15(3)8-7-11-17(19)21/h4-11,14H,12-13H2,1-3H3
InChIKeyJWWPODGVEDFOQD-UHFFFAOYSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-methoxyphenyl)-[phenyl(propyl)phosphoryl]methanone
CID 18514206
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
(2-chloro-6-methylphenyl)-[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]methanone
CID 18515173
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
(2-chloro-6-methylphenyl)-[(2,6-diethoxybenzoyl)-phenylphosphoryl]methanone
CID 18514546
(2,6-dichlorophenyl)-[phenyl(2,4,4-trimethylpentyl)phosphoryl]methanone
CID 18514057
benzyl 2-[(2,6-dimethylbenzoyl)-phenylphosphoryl]acetate
CID 151111199
(2-chloro-6-methylphenyl)-diphenylphosphorylmethanethione
CID 54557608
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
propan-2-yl 2-(2,6-dichlorophenoxy)acetate
CID 60643376
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
pentyl 2-[(2-chloro-6-methoxybenzoyl)-phenylphosphoryl]acetate
CID 172720574

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate?
The IUPAC name of propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate (CID 172747267) is propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate.
What is the SMILES notation for propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate?
The canonical SMILES for propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate is Cc1cccc(Cl)c1C(=O)P(=O)(CCC(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate?
The InChIKey is JWWPODGVEDFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClO4P/c1-14(2)25-18(22)12-13-26(24,16-9-5-4-6-10-16)20(23)19-15(3)8-7-11-17(19)21/h4-11,14H,12-13H2,1-3H3.
What are the key properties of propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate?
propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate has a molecular weight of 392.82 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2-chloro-6-methylbenzoyl)-phenylphosphoryl]propanoate is sourced from PubChem (CID 172747267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).