(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene

C26H35ClO — CID 143898482

IUPAC(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
SMILESC=C.C=C.CCc1ccc(Cc2cc(C3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO.2C2H4/c1-4-17-5-7-18(8-6-17)13-20-14-19(9-10-21(20)23)22-12-15(2)11-16(3)24-22;2*1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;2*1-2H2/t15-,16+,22?;;/m0../s1
InChIKeyACFNXMJUAGLJAL-MQAQHWIVSA-N
MW399.02 g/mol
LogP7.97
Rot. Bonds4

About (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene

(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene (PubChem CID 143898482) has the molecular formula C26H35ClO and a molecular weight of 399.02 g/mol. Its IUPAC name is (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene.

Molecular Properties

Compound Name(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
PubChem CID143898482
Molecular FormulaC26H35ClO
Molecular Weight399.02 g/mol
Exact Mass398.24
IUPAC Name(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
SMILESC=C.C=C.CCc1ccc(Cc2cc(C3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO.2C2H4/c1-4-17-5-7-18(8-6-17)13-20-14-19(9-10-21(20)23)22-12-15(2)11-16(3)24-22;2*1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;2*1-2H2/t15-,16+,22?;;/m0../s1
InChIKeyACFNXMJUAGLJAL-MQAQHWIVSA-N
XLogP7.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.02
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene 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,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
1-chloro-4-(3,5-dimethylcyclohexyl)-2-[(4-propylphenyl)methyl]benzene
CID 146415253
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-3-ethyl-6-methyloxan-4-ol
CID 123972160
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(3R)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-methyloxane-3,4-diol
CID 126639439
6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-4-hydroxyoxane-2-carboxylic acid;ethane;propan-1-amine
CID 143959155
(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
CID 90955290

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene?
The IUPAC name of (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene (CID 143898482) is (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene.
What is the SMILES notation for (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene?
The canonical SMILES for (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene is C=C.C=C.CCc1ccc(Cc2cc(C3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1.
What is the InChIKey of (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene?
The InChIKey is ACFNXMJUAGLJAL-MQAQHWIVSA-N. The full InChI is InChI=1S/C22H27ClO.2C2H4/c1-4-17-5-7-18(8-6-17)13-20-14-19(9-10-21(20)23)22-12-15(2)11-16(3)24-22;2*1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;2*1-2H2/t15-,16+,22?;;/m0../s1.
What are the key properties of (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene?
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene has a molecular weight of 399.02 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene is sourced from PubChem (CID 143898482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).