ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate

C19H30NO5P — CID 76779143

IUPACethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(N(CC)CC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H30NO5P/c1-6-20(7-2)17-13-11-16(12-14-17)15-18(19(21)23-8-3)26(22,24-9-4)25-10-5/h11-15H,6-10H2,1-5H3
InChIKeyDMQMUNIYTYTTSH-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.70
Rot. Bonds11

About ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate

ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 76779143) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID76779143
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Nameethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(N(CC)CC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C19H30NO5P/c1-6-20(7-2)17-13-11-16(12-14-17)15-18(19(21)23-8-3)26(22,24-9-4)25-10-5/h11-15H,6-10H2,1-5H3
InChIKeyDMQMUNIYTYTTSH-UHFFFAOYSA-N
XLogP4.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Propanedioic acid, 2-((4-(dimethylamino)phenyl)methylene)-, 1,3-dimethyl ester
CID 54485307
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 794523
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
dimethyl 2-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]propanedioate
CID 168270720
Mcaad-3
CID 168286603
Ethyl 2-Cyano-3-[4-(dimethylamino)phenyl]acrylate
CID 668189
ethyl (2Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 1550954
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
Ethyl alpha-cyano-4-(diethylamino)cinnamate
CID 43929
6-[(1E,3E)-4-(4-dimethylaminophenyl)buta-1,3-dienyl]-4-methoxy-pyran-2-one
CID 57395294
Methyl 4-(dimethylamino)cinnamate
CID 6440195
Ethyl alpha-cyano-4-(dimethylamino)cinnamate
CID 242544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 76779143) is ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate is CCOC(=O)C(=Cc1ccc(N(CC)CC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is DMQMUNIYTYTTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO5P/c1-6-20(7-2)17-13-11-16(12-14-17)15-18(19(21)23-8-3)26(22,24-9-4)25-10-5/h11-15H,6-10H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate has a molecular weight of 383.43 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 76779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).