1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene

C29H33Cl — CID 58699463

IUPAC1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene
SMILESC[C@@H](CC1CCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H33Cl/c1-22(26-5-3-2-4-6-26)21-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-19-29(30)20-18-28/h2-6,13-20,22-23,25H,7-12,21H2,1H3/t22-,23?,25?/m0/s1
InChIKeyCJRLFEYQIJGWLE-ICXLUZGWSA-N
MW417.04 g/mol
LogP8.94
Rot. Bonds7

About 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene

1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene (PubChem CID 58699463) has the molecular formula C29H33Cl and a molecular weight of 417.04 g/mol. Its IUPAC name is 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene
PubChem CID58699463
Molecular FormulaC29H33Cl
Molecular Weight417.04 g/mol
Exact Mass416.23
IUPAC Name1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene
SMILESC[C@@H](CC1CCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H33Cl/c1-22(26-5-3-2-4-6-26)21-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-19-29(30)20-18-28/h2-6,13-20,22-23,25H,7-12,21H2,1H3/t22-,23?,25?/m0/s1
InChIKeyCJRLFEYQIJGWLE-ICXLUZGWSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698776
1-fluoro-4-[2-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]ethenyl]benzene
CID 58698899
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
1-ethoxy-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58699202
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzene
CID 58698493
1-[2-(4-pent-3-enylcyclohexyl)ethyl]-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzene
CID 90889920
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]benzene
CID 58698353
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224
1-chloro-4-[4-[4-[(2R)-2-phenylpropyl]phenyl]phenyl]benzene
CID 58699453
1-[(E)-pent-3-enyl]-4-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]benzene
CID 58698248
2-fluoro-4-[2-[4-(2-phenylpropyl)cyclohexyl]ethyl]-1-[(E)-2-(4-propylphenyl)ethenyl]benzene
CID 21052816
1,3-difluoro-5-[2-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]ethyl]-2-propylbenzene
CID 21052521

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene (CID 58699463) is 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene is C[C@@H](CC1CCC(CCc2ccc(-c3ccc(Cl)cc3)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is CJRLFEYQIJGWLE-ICXLUZGWSA-N. The full InChI is InChI=1S/C29H33Cl/c1-22(26-5-3-2-4-6-26)21-25-11-9-23(10-12-25)7-8-24-13-15-27(16-14-24)28-17-19-29(30)20-18-28/h2-6,13-20,22-23,25H,7-12,21H2,1H3/t22-,23?,25?/m0/s1.
What are the key properties of 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene?
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 417.04 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 58699463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).