(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane

C21H22Cl2O — CID 141326895

IUPAC(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
SMILESC=CC[C@]1(C)CO[C@@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22Cl2O/c1-3-11-21(2)13-19(16-5-4-6-18(23)12-16)20(24-14-21)15-7-9-17(22)10-8-15/h3-10,12,19-20H,1,11,13-14H2,2H3/t19-,20+,21+/m1/s1
InChIKeyYWFDPTJDBUIPJH-HKBOAZHASA-N
MW361.31 g/mol
LogP6.82
Rot. Bonds4

About (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane

(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane (PubChem CID 141326895) has the molecular formula C21H22Cl2O and a molecular weight of 361.31 g/mol. Its IUPAC name is (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane.

Molecular Properties

Compound Name(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
PubChem CID141326895
Molecular FormulaC21H22Cl2O
Molecular Weight361.31 g/mol
Exact Mass360.10
IUPAC Name(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane
SMILESC=CC[C@]1(C)CO[C@@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22Cl2O/c1-3-11-21(2)13-19(16-5-4-6-18(23)12-16)20(24-14-21)15-7-9-17(22)10-8-15/h3-10,12,19-20H,1,11,13-14H2,2H3/t19-,20+,21+/m1/s1
InChIKeyYWFDPTJDBUIPJH-HKBOAZHASA-N
XLogP6.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane 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

(3S,5R,6R)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-3-prop-2-enyloxan-2-one
CID 86731825
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
(2S)-2-[(6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylacetaldehyde
CID 154430540
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
CID 70644590
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(E)-1-hydroxybut-2-en-2-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 163837730
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2-hydroxy-4-methylpentan-3-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 170188567
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane?
The IUPAC name of (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane (CID 141326895) is (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane.
What is the SMILES notation for (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane?
The canonical SMILES for (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane is C=CC[C@]1(C)CO[C@@H](c2ccc(Cl)cc2)[C@@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane?
The InChIKey is YWFDPTJDBUIPJH-HKBOAZHASA-N. The full InChI is InChI=1S/C21H22Cl2O/c1-3-11-21(2)13-19(16-5-4-6-18(23)12-16)20(24-14-21)15-7-9-17(22)10-8-15/h3-10,12,19-20H,1,11,13-14H2,2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane?
(2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane has a molecular weight of 361.31 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-5-prop-2-enyloxane is sourced from PubChem (CID 141326895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).