[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene

C24H31FO4 — CID 67751523

IUPAC[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene
SMILESCCOC1(OCC)[C@H](F)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C24H31FO4/c1-3-28-24(29-4-2)22(18-27-16-20-13-9-6-10-14-20)21(23(24)25)17-26-15-19-11-7-5-8-12-19/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyCGFUMMKKCOUDKC-DNVJHFABSA-N
MW402.51 g/mol
LogP4.77
Rot. Bonds12

About [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene

[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene (PubChem CID 67751523) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene.

Molecular Properties

Compound Name[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene
PubChem CID67751523
Molecular FormulaC24H31FO4
Molecular Weight402.51 g/mol
Exact Mass402.22
IUPAC Name[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene
SMILESCCOC1(OCC)[C@H](F)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C24H31FO4/c1-3-28-24(29-4-2)22(18-27-16-20-13-9-6-10-14-20)21(23(24)25)17-26-15-19-11-7-5-8-12-19/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyCGFUMMKKCOUDKC-DNVJHFABSA-N
XLogP4.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 13457405
(213C)ethoxymethylbenzene
CID 87947851
[(1S,3R)-2,2-difluoro-3-(phenylmethoxymethyl)cyclopropyl]-trimethylsilane
CID 10989341
[(1R,3R)-2,2-dibromo-3-propylcyclopropyl]methoxymethylbenzene
CID 164670390
[3,3-diethoxy-1-fluoro-2-(phenylmethoxymethyl)cyclobutyl]methanol
CID 67878928
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
CID 172722458
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
ethane;phenylmethoxymethylbenzene
CID 90943549
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene?
The IUPAC name of [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene (CID 67751523) is [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene.
What is the SMILES notation for [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene?
The canonical SMILES for [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene is CCOC1(OCC)[C@H](F)[C@H](COCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene?
The InChIKey is CGFUMMKKCOUDKC-DNVJHFABSA-N. The full InChI is InChI=1S/C24H31FO4/c1-3-28-24(29-4-2)22(18-27-16-20-13-9-6-10-14-20)21(23(24)25)17-26-15-19-11-7-5-8-12-19/h5-14,21-23H,3-4,15-18H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene?
[(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene has a molecular weight of 402.51 g/mol, XLogP of 4.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-3,3-diethoxy-2-fluoro-4-(phenylmethoxymethyl)cyclobutyl]methoxymethylbenzene is sourced from PubChem (CID 67751523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).