2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

C21H25O7P — CID 54281039

IUPAC2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H25O7P/c1-15(2)20(22)27-14-13-26-18-9-5-16(6-10-18)21(3,4)17-7-11-19(12-8-17)28-29(23,24)25/h5-12H,1,13-14H2,2-4H3,(H2,23,24,25)
InChIKeyRQUNBDFPEGQVTQ-UHFFFAOYSA-N
MW420.40 g/mol
LogP3.98
Rot. Bonds9

About 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 54281039) has the molecular formula C21H25O7P and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID54281039
Molecular FormulaC21H25O7P
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Name2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OP(=O)(O)O)cc2)cc1
InChIInChI=1S/C21H25O7P/c1-15(2)20(22)27-14-13-26-18-9-5-16(6-10-18)21(3,4)17-7-11-19(12-8-17)28-29(23,24)25/h5-12H,1,13-14H2,2-4H3,(H2,23,24,25)
InChIKeyRQUNBDFPEGQVTQ-UHFFFAOYSA-N
XLogP3.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-[[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxymethoxy]phenyl]propan-2-yl]phenoxy]methoxy]ethyl 2-methylprop-2-enoate
CID 101384598
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
2-[4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenyl]butoxy]ethyl 2-methylprop-2-enoate
CID 59156117
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158568782
2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
CID 134385835
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (CID 54281039) is 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OP(=O)(O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is RQUNBDFPEGQVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O7P/c1-15(2)20(22)27-14-13-26-18-9-5-16(6-10-18)21(3,4)17-7-11-19(12-8-17)28-29(23,24)25/h5-12H,1,13-14H2,2-4H3,(H2,23,24,25).
What are the key properties of 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 420.40 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54281039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).