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

C24H34Cl2O2 — CID 101419338

IUPACcis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESC=CC[C@H]1C(=O)C(Cl)(Cl)[C@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C24H34Cl2O2/c1-9-10-18-22(27)24(25,26)23(18)28-16(8)21-19(14(4)5)11-17(13(2)3)12-20(21)15(6)7/h9,11-16,18,23H,1,10H2,2-8H3/t16?,18-,23-/m0/s1
InChIKeyDZDZZHCEHIBDQV-MCPMDARBSA-N
MW425.44 g/mol
LogP7.45
Rot. Bonds8

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

cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 101419338) has the molecular formula C24H34Cl2O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID101419338
Molecular FormulaC24H34Cl2O2
Molecular Weight425.44 g/mol
Exact Mass424.19
IUPAC Namecis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESC=CC[C@H]1C(=O)C(Cl)(Cl)[C@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C24H34Cl2O2/c1-9-10-18-22(27)24(25,26)23(18)28-16(8)21-19(14(4)5)11-17(13(2)3)12-20(21)15(6)7/h9,11-16,18,23H,1,10H2,2-8H3/t16?,18-,23-/m0/s1
InChIKeyDZDZZHCEHIBDQV-MCPMDARBSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 101419338) is cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is C=CC[C@H]1C(=O)C(Cl)(Cl)[C@H]1OC(C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is DZDZZHCEHIBDQV-MCPMDARBSA-N. The full InChI is InChI=1S/C24H34Cl2O2/c1-9-10-18-22(27)24(25,26)23(18)28-16(8)21-19(14(4)5)11-17(13(2)3)12-20(21)15(6)7/h9,11-16,18,23H,1,10H2,2-8H3/t16?,18-,23-/m0/s1.
What are the key properties of cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 425.44 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-2,2-dichloro-4-prop-2-enyl-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 101419338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).