phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate

C23H29O5P — CID 132542498

IUPACphenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate
SMILESCC(C)COP(=O)(OCC(C)C)/C(=C/c1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C23H29O5P/c1-18(2)16-26-29(25,27-17-19(3)4)22(15-20-11-7-5-8-12-20)23(24)28-21-13-9-6-10-14-21/h5-15,18-19H,16-17H2,1-4H3/b22-15+
InChIKeyQCGQPZPWUVKMJW-PXLXIMEGSA-N
MW416.45 g/mol
LogP6.17
Rot. Bonds10

About phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate

phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate (PubChem CID 132542498) has the molecular formula C23H29O5P and a molecular weight of 416.45 g/mol. Its IUPAC name is phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namephenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate
PubChem CID132542498
Molecular FormulaC23H29O5P
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Namephenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate
SMILESCC(C)COP(=O)(OCC(C)C)/C(=C/c1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C23H29O5P/c1-18(2)16-26-29(25,27-17-19(3)4)22(15-20-11-7-5-8-12-20)23(24)28-21-13-9-6-10-14-21/h5-15,18-19H,16-17H2,1-4H3/b22-15+
InChIKeyQCGQPZPWUVKMJW-PXLXIMEGSA-N
XLogP6.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate?
The IUPAC name of phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate (CID 132542498) is phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate.
What is the SMILES notation for phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate?
The canonical SMILES for phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate is CC(C)COP(=O)(OCC(C)C)/C(=C/c1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate?
The InChIKey is QCGQPZPWUVKMJW-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H29O5P/c1-18(2)16-26-29(25,27-17-19(3)4)22(15-20-11-7-5-8-12-20)23(24)28-21-13-9-6-10-14-21/h5-15,18-19H,16-17H2,1-4H3/b22-15+.
What are the key properties of phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate?
phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate has a molecular weight of 416.45 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-2-[bis(2-methylpropoxy)phosphoryl]-3-phenylprop-2-enoate is sourced from PubChem (CID 132542498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).