(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

C21H23NO4 — CID 23930850

IUPAC(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C21H23NO4/c1-3-11-22-21(24)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)25-13-6-5-12-23/h1-2,7-10,14,18,20,23H,5-6,11-13,15H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyUKJAZFVFJWWNRA-QUCCMNQESA-N
MW353.42 g/mol
LogP1.92
Rot. Bonds8

About (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930850) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930850
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C21H23NO4/c1-3-11-22-21(24)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)25-13-6-5-12-23/h1-2,7-10,14,18,20,23H,5-6,11-13,15H2,(H,22,24)/t18-,20+/m1/s1
InChIKeyUKJAZFVFJWWNRA-QUCCMNQESA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930850) is (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UKJAZFVFJWWNRA-QUCCMNQESA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-11-22-21(24)19-14-18(17-9-7-16(4-2)8-10-17)15-20(26-19)25-13-6-5-12-23/h1-2,7-10,14,18,20,23H,5-6,11-13,15H2,(H,22,24)/t18-,20+/m1/s1.
What are the key properties of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).