[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid

C17H19O4P — CID 139910437

IUPAC[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(CCOCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H19O4P/c18-22(19,20)17-10-8-16(9-11-17)12-14-21-13-4-7-15-5-2-1-3-6-15/h1-11H,12-14H2,(H2,18,19,20)
InChIKeyVSINFZROZFKEGM-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.76
Rot. Bonds7

About [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid

[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid (PubChem CID 139910437) has the molecular formula C17H19O4P and a molecular weight of 318.31 g/mol. Its IUPAC name is [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid
PubChem CID139910437
Molecular FormulaC17H19O4P
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(CCOCC=Cc2ccccc2)cc1
InChIInChI=1S/C17H19O4P/c18-22(19,20)17-10-8-16(9-11-17)12-14-21-13-4-7-15-5-2-1-3-6-15/h1-11H,12-14H2,(H2,18,19,20)
InChIKeyVSINFZROZFKEGM-UHFFFAOYSA-N
XLogP2.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
[(E)-3-[(Z)-6-phenylhex-3-enoxy]prop-1-enyl]benzene
CID 56957260
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
2-(4-phenylbut-3-enoxy)ethylbenzene
CID 175183681
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
[(E)-3-[(Z)-4-(2-phenylethylsulfanyl)but-3-enoxy]prop-1-enyl]benzene
CID 10543996
3-[(E)-3-phenylprop-2-enoxy]propanenitrile
CID 43128812
N,N-dimethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
CID 70686302
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
5-(3-phenylprop-2-enoxy)pentan-1-amine
CID 76943765
3-nonoxyprop-1-enylbenzene
CID 91487084

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid?
The IUPAC name of [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid (CID 139910437) is [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid is O=P(O)(O)c1ccc(CCOCC=Cc2ccccc2)cc1.
What is the InChIKey of [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid?
The InChIKey is VSINFZROZFKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O4P/c18-22(19,20)17-10-8-16(9-11-17)12-14-21-13-4-7-15-5-2-1-3-6-15/h1-11H,12-14H2,(H2,18,19,20).
What are the key properties of [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid?
[4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid has a molecular weight of 318.31 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-phenylprop-2-enoxy)ethyl]phenyl]phosphonic acid is sourced from PubChem (CID 139910437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).