prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate

C28H38N2O8 — CID 6671351

IUPACprop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H](CCOCCOCCO)[C@H](OCC)O1
InChIInChI=1S/C28H38N2O8/c1-5-14-37-27(33)24-19-23(22(28(38-24)36-6-2)12-15-34-17-18-35-16-13-31)25-20(3)29(4)30(26(25)32)21-10-8-7-9-11-21/h5,7-11,19,22-23,28,31H,1,6,12-18H2,2-4H3/t22-,23+,28-/m1/s1
InChIKeyCUIZAVXPYYQAGT-AWVRMFGXSA-N
MW530.62 g/mol
LogP2.61
Rot. Bonds15

About prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 6671351) has the molecular formula C28H38N2O8 and a molecular weight of 530.62 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID6671351
Molecular FormulaC28H38N2O8
Molecular Weight530.62 g/mol
Exact Mass530.26
IUPAC Nameprop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H](CCOCCOCCO)[C@H](OCC)O1
InChIInChI=1S/C28H38N2O8/c1-5-14-37-27(33)24-19-23(22(28(38-24)36-6-2)12-15-34-17-18-35-16-13-31)25-20(3)29(4)30(26(25)32)21-10-8-7-9-11-21/h5,7-11,19,22-23,28,31H,1,6,12-18H2,2-4H3/t22-,23+,28-/m1/s1
InChIKeyCUIZAVXPYYQAGT-AWVRMFGXSA-N
XLogP2.61
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 6671351) is prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H](CCOCCOCCO)[C@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is CUIZAVXPYYQAGT-AWVRMFGXSA-N. The full InChI is InChI=1S/C28H38N2O8/c1-5-14-37-27(33)24-19-23(22(28(38-24)36-6-2)12-15-34-17-18-35-16-13-31)25-20(3)29(4)30(26(25)32)21-10-8-7-9-11-21/h5,7-11,19,22-23,28,31H,1,6,12-18H2,2-4H3/t22-,23+,28-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 2.61, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 6671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).