[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid

C18H21O5P — CID 66841765

IUPAC[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid
SMILESCOC(=O)c1ccc(C(C)(C)c2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C18H21O5P/c1-18(2,16-10-6-14(7-11-16)17(19)23-3)15-8-4-13(5-9-15)12-24(20,21)22/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyLYOLKJSWQQCUPR-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.48
Rot. Bonds5

About [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid

[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid (PubChem CID 66841765) has the molecular formula C18H21O5P and a molecular weight of 348.34 g/mol. Its IUPAC name is [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid
PubChem CID66841765
Molecular FormulaC18H21O5P
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid
SMILESCOC(=O)c1ccc(C(C)(C)c2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C18H21O5P/c1-18(2,16-10-6-14(7-11-16)17(19)23-3)15-8-4-13(5-9-15)12-24(20,21)22/h4-11H,12H2,1-3H3,(H2,20,21,22)
InChIKeyLYOLKJSWQQCUPR-UHFFFAOYSA-N
XLogP3.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
methyl 4-[(2R,3R)-2,3-dihydroxy-3-(4-methoxycarbonylphenyl)butan-2-yl]benzoate
CID 11132081
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
[4-[2-(4-hydroxy-4-methoxycyclohexa-1,5-dien-1-yl)propan-2-yl]phenyl]methylphosphonic acid
CID 150430587
dihydroxy(oxo)phosphanium;2-(4-methoxycarbonylphenyl)ethylphosphonic acid
CID 87815910
methyl 4-[2-(hydroxyamino)propan-2-yl]benzoate
CID 10330711
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid (CID 66841765) is [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid is COC(=O)c1ccc(C(C)(C)c2ccc(CP(=O)(O)O)cc2)cc1.
What is the InChIKey of [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid?
The InChIKey is LYOLKJSWQQCUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O5P/c1-18(2,16-10-6-14(7-11-16)17(19)23-3)15-8-4-13(5-9-15)12-24(20,21)22/h4-11H,12H2,1-3H3,(H2,20,21,22).
What are the key properties of [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid?
[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid has a molecular weight of 348.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 66841765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).