prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

C23H32O7 — CID 4101305

IUPACprop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2ccccc2)C(CCOCCOCCO)C(OCC)O1
InChIInChI=1S/C23H32O7/c1-3-12-29-22(25)21-17-20(18-8-6-5-7-9-18)19(23(30-21)28-4-2)10-13-26-15-16-27-14-11-24/h3,5-9,17,19-20,23-24H,1,4,10-16H2,2H3
InChIKeyTZKVTAPLRKMFFK-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.81
Rot. Bonds14

About prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 4101305) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID4101305
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Nameprop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2ccccc2)C(CCOCCOCCO)C(OCC)O1
InChIInChI=1S/C23H32O7/c1-3-12-29-22(25)21-17-20(18-8-6-5-7-9-18)19(23(30-21)28-4-2)10-13-26-15-16-27-14-11-24/h3,5-9,17,19-20,23-24H,1,4,10-16H2,2H3
InChIKeyTZKVTAPLRKMFFK-UHFFFAOYSA-N
XLogP2.81
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 4101305) is prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=CC(c2ccccc2)C(CCOCCOCCO)C(OCC)O1.
What is the InChIKey of prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is TZKVTAPLRKMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-3-12-29-22(25)21-17-20(18-8-6-5-7-9-18)19(23(30-21)28-4-2)10-13-26-15-16-27-14-11-24/h3,5-9,17,19-20,23-24H,1,4,10-16H2,2H3.
What are the key properties of prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.81, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 4101305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).