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

C29H38Cl2O3 — CID 10744143

IUPACcis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCOc1ccc(C[C@H]2C(=O)C(Cl)(Cl)[C@H]2O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C29H38Cl2O3/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)19(7)34-28-25(27(32)29(28,30)31)13-20-9-11-22(33-8)12-10-20/h9-12,14-19,25,28H,13H2,1-8H3/t19-,25-,28-/m0/s1
InChIKeyWPKHIQIDZVMDIA-TVIOGVOPSA-N
MW505.53 g/mol
LogP8.13
Rot. Bonds9

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

cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 10744143) has the molecular formula C29H38Cl2O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID10744143
Molecular FormulaC29H38Cl2O3
Molecular Weight505.53 g/mol
Exact Mass504.22
IUPAC Namecis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESCOc1ccc(C[C@H]2C(=O)C(Cl)(Cl)[C@H]2O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C29H38Cl2O3/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)19(7)34-28-25(27(32)29(28,30)31)13-20-9-11-22(33-8)12-10-20/h9-12,14-19,25,28H,13H2,1-8H3/t19-,25-,28-/m0/s1
InChIKeyWPKHIQIDZVMDIA-TVIOGVOPSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 10744143) is cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-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-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is COc1ccc(C[C@H]2C(=O)C(Cl)(Cl)[C@H]2O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.
What is the InChIKey of cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is WPKHIQIDZVMDIA-TVIOGVOPSA-N. The full InChI is InChI=1S/C29H38Cl2O3/c1-16(2)21-14-23(17(3)4)26(24(15-21)18(5)6)19(7)34-28-25(27(32)29(28,30)31)13-20-9-11-22(33-8)12-10-20/h9-12,14-19,25,28H,13H2,1-8H3/t19-,25-,28-/m0/s1.
What are the key properties of cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 505.53 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-2,2-dichloro-4-[(4-methoxyphenyl)methyl]-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 10744143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).