(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid

C17H17O5P — CID 87155992

IUPAC(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid
SMILESCc1ccc(C(=O)P(=O)(O)OC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H17O5P/c1-11-4-7-14(8-5-11)17(19)23(20,21)22-16(18)15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H,20,21)
InChIKeyBBFBSFRBSMDXHX-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.79
Rot. Bonds4

About (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid

(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid (PubChem CID 87155992) has the molecular formula C17H17O5P and a molecular weight of 332.29 g/mol. Its IUPAC name is (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid.

Molecular Properties

Compound Name(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid
PubChem CID87155992
Molecular FormulaC17H17O5P
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid
SMILESCc1ccc(C(=O)P(=O)(O)OC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H17O5P/c1-11-4-7-14(8-5-11)17(19)23(20,21)22-16(18)15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H,20,21)
InChIKeyBBFBSFRBSMDXHX-UHFFFAOYSA-N
XLogP3.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl)-(4-methylphenyl)methanone;1,2,4,5-tetramethylbenzene
CID 159278284
chloro 3,4-dimethylbenzoate
CID 174727966
3,4-dimethyl-N-(4-methylphenyl)benzamide
CID 3950718
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
bis(4-methylphenyl)phosphoryl-(4-methylphenyl)methanone
CID 154663446
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
3,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 94195982
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[[bis(4-methylbenzoyl)phosphinothioylamino]-(4-methylbenzoyl)phosphinothioyl]-(4-methylphenyl)methanone
CID 88546872
pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159619159

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid?
The IUPAC name of (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid (CID 87155992) is (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid.
What is the SMILES notation for (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid?
The canonical SMILES for (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid is Cc1ccc(C(=O)P(=O)(O)OC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid?
The InChIKey is BBFBSFRBSMDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O5P/c1-11-4-7-14(8-5-11)17(19)23(20,21)22-16(18)15-9-6-12(2)13(3)10-15/h4-10H,1-3H3,(H,20,21).
What are the key properties of (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid?
(3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid has a molecular weight of 332.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylbenzoyl)oxy-(4-methylbenzoyl)phosphinic acid is sourced from PubChem (CID 87155992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).