(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C20H28ClNO5 — CID 23874982

IUPAC(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO
InChIInChI=1S/C20H28ClNO5/c1-3-26-20-16(5-4-11-23)17(14-6-8-15(21)9-7-14)13-18(27-20)19(24)22-10-12-25-2/h6-9,13,16-17,20,23H,3-5,10-12H2,1-2H3,(H,22,24)/t16-,17-,20-/m1/s1
InChIKeyBAUJYOUEVIHZSP-MBOZVWFJSA-N
MW397.90 g/mol
LogP2.85
Rot. Bonds10

About (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23874982) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23874982
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Name(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO
InChIInChI=1S/C20H28ClNO5/c1-3-26-20-16(5-4-11-23)17(14-6-8-15(21)9-7-14)13-18(27-20)19(24)22-10-12-25-2/h6-9,13,16-17,20,23H,3-5,10-12H2,1-2H3,(H,22,24)/t16-,17-,20-/m1/s1
InChIKeyBAUJYOUEVIHZSP-MBOZVWFJSA-N
XLogP2.85
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23874982) is (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCCOC)=C[C@H](c2ccc(Cl)cc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is BAUJYOUEVIHZSP-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-3-26-20-16(5-4-11-23)17(14-6-8-15(21)9-7-14)13-18(27-20)19(24)22-10-12-25-2/h6-9,13,16-17,20,23H,3-5,10-12H2,1-2H3,(H,22,24)/t16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 397.90 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23874982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).