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

C19H30NO5P — CID 58412272

IUPACethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(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/b18-15+
InChIKeyDMQMUNIYTYTTSH-OBGWFSINSA-N
MW383.43 g/mol
LogP4.70
Rot. Bonds11

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

ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate (PubChem CID 58412272) has the molecular formula C19H30NO5P and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
PubChem CID58412272
Molecular FormulaC19H30NO5P
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Nameethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(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/b18-15+
InChIKeyDMQMUNIYTYTTSH-OBGWFSINSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate (CID 58412272) is ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate is CCOC(=O)/C(=C\c1ccc(N(CC)CC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
The InChIKey is DMQMUNIYTYTTSH-OBGWFSINSA-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/b18-15+.
What are the key properties of ethyl (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate?
ethyl (E)-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 (E)-2-diethoxyphosphoryl-3-[4-(diethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 58412272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).