cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

C28H36Cl2O2 — CID 10576525

IUPACcis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C28H36Cl2O2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)32-27-24(26(31)28(27,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,27H,13H2,1-7H3/t19-,24-,27-/m1/s1
InChIKeyKPAAOWMQYRUUOY-RMQVNJIYSA-N
MW475.50 g/mol
LogP8.12
Rot. Bonds8

About cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 10576525) has the molecular formula C28H36Cl2O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID10576525
Molecular FormulaC28H36Cl2O2
Molecular Weight475.50 g/mol
Exact Mass474.21
IUPAC Namecis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)C(=O)C2(Cl)Cl)c(C(C)C)c1
InChIInChI=1S/C28H36Cl2O2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)32-27-24(26(31)28(27,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,27H,13H2,1-7H3/t19-,24-,27-/m1/s1
InChIKeyKPAAOWMQYRUUOY-RMQVNJIYSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 10576525) is cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@@H]2[C@H](Cc3ccccc3)C(=O)C2(Cl)Cl)c(C(C)C)c1.
What is the InChIKey of cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is KPAAOWMQYRUUOY-RMQVNJIYSA-N. The full InChI is InChI=1S/C28H36Cl2O2/c1-16(2)21-14-22(17(3)4)25(23(15-21)18(5)6)19(7)32-27-24(26(31)28(27,29)30)13-20-11-9-8-10-12-20/h8-12,14-19,24,27H,13H2,1-7H3/t19-,24-,27-/m1/s1.
What are the key properties of cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 475.50 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-4-benzyl-2,2-dichloro-3-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 10576525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).