phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate

C22H27O6P — CID 132542495

IUPACphenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C(=O)Oc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H27O6P/c1-16(2)27-29(24,28-17(3)4)21(15-18-11-13-19(25-5)14-12-18)22(23)26-20-9-7-6-8-10-20/h6-17H,1-5H3/b21-15+
InChIKeyLJSIPBFBTHSKIT-RCCKNPSSSA-N
MW418.43 g/mol
LogP5.68
Rot. Bonds9

About phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate

phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 132542495) has the molecular formula C22H27O6P and a molecular weight of 418.43 g/mol. Its IUPAC name is phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID132542495
Molecular FormulaC22H27O6P
Molecular Weight418.43 g/mol
Exact Mass418.15
IUPAC Namephenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C(=O)Oc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C22H27O6P/c1-16(2)27-29(24,28-17(3)4)21(15-18-11-13-19(25-5)14-12-18)22(23)26-20-9-7-6-8-10-20/h6-17H,1-5H3/b21-15+
InChIKeyLJSIPBFBTHSKIT-RCCKNPSSSA-N
XLogP5.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate (CID 132542495) is phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C(=O)Oc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is LJSIPBFBTHSKIT-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H27O6P/c1-16(2)27-29(24,28-17(3)4)21(15-18-11-13-19(25-5)14-12-18)22(23)26-20-9-7-6-8-10-20/h6-17H,1-5H3/b21-15+.
What are the key properties of phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate?
phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 418.43 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-2-di(propan-2-yloxy)phosphoryl-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 132542495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).