[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone

C21H28ClNO4 — CID 23760636

IUPAC[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCO[C@@H]1OC(C(=O)N2CCCC2)=C[C@H](c2ccc(Cl)cc2)[C@@H]1CCCO
InChIInChI=1S/C21H28ClNO4/c1-2-26-21-17(6-5-13-24)18(15-7-9-16(22)10-8-15)14-19(27-21)20(25)23-11-3-4-12-23/h7-10,14,17-18,21,24H,2-6,11-13H2,1H3/t17-,18+,21+/m0/s1
InChIKeyCHJBESBKARPQEF-WAOWUJCRSA-N
MW393.91 g/mol
LogP3.71
Rot. Bonds7

About [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone

[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 23760636) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID23760636
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
SMILESCCO[C@@H]1OC(C(=O)N2CCCC2)=C[C@H](c2ccc(Cl)cc2)[C@@H]1CCCO
InChIInChI=1S/C21H28ClNO4/c1-2-26-21-17(6-5-13-24)18(15-7-9-16(22)10-8-15)14-19(27-21)20(25)23-11-3-4-12-23/h7-10,14,17-18,21,24H,2-6,11-13H2,1H3/t17-,18+,21+/m0/s1
InChIKeyCHJBESBKARPQEF-WAOWUJCRSA-N
XLogP3.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902856
azocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669332
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669251
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818507
[(2R,3S,4S)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847065
[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847135
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818465
(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818510
[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23930963
(2R,3S,4S)-4-(4-chlorophenyl)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902897
[(2R,3R,4S)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23930869
azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23986474

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone (CID 23760636) is [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone is CCO[C@@H]1OC(C(=O)N2CCCC2)=C[C@H](c2ccc(Cl)cc2)[C@@H]1CCCO.
What is the InChIKey of [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CHJBESBKARPQEF-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-2-26-21-17(6-5-13-24)18(15-7-9-16(22)10-8-15)14-19(27-21)20(25)23-11-3-4-12-23/h7-10,14,17-18,21,24H,2-6,11-13H2,1H3/t17-,18+,21+/m0/s1.
What are the key properties of [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone?
[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 393.91 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 23760636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).