benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate

C21H25O5P — CID 72702720

IUPACbenzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate
SMILESCCOP(=O)(OCC)c1c(C)cccc1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C21H25O5P/c1-4-25-27(23,26-5-2)21-17(3)10-9-13-19(21)14-15-20(22)24-16-18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3/b15-14+
InChIKeyYKFSSQTWQARITL-CCEZHUSRSA-N
MW388.40 g/mol
LogP4.64
Rot. Bonds9

About benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate

benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate (PubChem CID 72702720) has the molecular formula C21H25O5P and a molecular weight of 388.40 g/mol. Its IUPAC name is benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate
PubChem CID72702720
Molecular FormulaC21H25O5P
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Namebenzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate
SMILESCCOP(=O)(OCC)c1c(C)cccc1/C=C/C(=O)OCc1ccccc1
InChIInChI=1S/C21H25O5P/c1-4-25-27(23,26-5-2)21-17(3)10-9-13-19(21)14-15-20(22)24-16-18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3/b15-14+
InChIKeyYKFSSQTWQARITL-CCEZHUSRSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
ethyl 3-[2-(phenylmethoxycarbamoyl)phenyl]prop-2-enoate
CID 87710214
(4-methylphenyl)methyl 3-(2-hydroxyphenyl)prop-2-enoate
CID 54312549
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
benzyl (E)-3-(2,4-diaminophenyl)prop-2-enoate
CID 174674557
benzyl hex-2-enoate
CID 3828590
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid
CID 135065168
benzyl (E)-but-2-enoate
CID 5356259
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate (CID 72702720) is benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate is CCOP(=O)(OCC)c1c(C)cccc1/C=C/C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate?
The InChIKey is YKFSSQTWQARITL-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H25O5P/c1-4-25-27(23,26-5-2)21-17(3)10-9-13-19(21)14-15-20(22)24-16-18-11-7-6-8-12-18/h6-15H,4-5,16H2,1-3H3/b15-14+.
What are the key properties of benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate?
benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate has a molecular weight of 388.40 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(2-diethoxyphosphoryl-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 72702720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).