2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene

C22H31FO4S — CID 157118444

IUPAC2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene
SMILESCC(C)(C)COC/C=C/S(=O)(=O)CC1(c2ccc(F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C22H31FO4S/c1-21(2,3)15-26-11-4-12-28(24,25)16-22(9-10-22)18-7-8-19(23)20(13-18)27-14-17-5-6-17/h4,7-8,12-13,17H,5-6,9-11,14-16H2,1-3H3/b12-4+
InChIKeyGJIOMHQEIBNAQC-UUILKARUSA-N
MW410.55 g/mol
LogP4.64
Rot. Bonds10

About 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene

2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene (PubChem CID 157118444) has the molecular formula C22H31FO4S and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene
PubChem CID157118444
Molecular FormulaC22H31FO4S
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene
SMILESCC(C)(C)COC/C=C/S(=O)(=O)CC1(c2ccc(F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C22H31FO4S/c1-21(2,3)15-26-11-4-12-28(24,25)16-22(9-10-22)18-7-8-19(23)20(13-18)27-14-17-5-6-17/h4,7-8,12-13,17H,5-6,9-11,14-16H2,1-3H3/b12-4+
InChIKeyGJIOMHQEIBNAQC-UUILKARUSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropan-1-amine
CID 134541422
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-3-methoxypropane-1-sulfonamide
CID 170119509
2-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-[3-(2,2-dimethylpropoxy)propylsulfonyl]ethyl]thiophene
CID 158610582
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
1-[(E)-5-[[1-[3-(cyclobutylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(cyclobutylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[3-(cyclopentylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[4-fluoro-3-(2-fluoropropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[(E)-5-[[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione;1-[5-[[1-[4-fluoro-3-(2-methylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 158410233
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-6,6-dimethylhept-2-ene-1-sulfonamide
CID 146352879
2-(cyclopropylmethoxy)-1-fluoro-4-iodobenzene
CID 131315534
1-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclobutyl]methylsulfonyl]pentyl]imidazolidine-2,4-dione
CID 149254670
3-(cyclopropylmethoxy)-4-fluoro-N-[(E)-2-methyloct-3-en-2-yl]benzenesulfonamide
CID 155206581

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene?
The IUPAC name of 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene (CID 157118444) is 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene.
What is the SMILES notation for 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene?
The canonical SMILES for 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene is CC(C)(C)COC/C=C/S(=O)(=O)CC1(c2ccc(F)c(OCC3CC3)c2)CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene?
The InChIKey is GJIOMHQEIBNAQC-UUILKARUSA-N. The full InChI is InChI=1S/C22H31FO4S/c1-21(2,3)15-26-11-4-12-28(24,25)16-22(9-10-22)18-7-8-19(23)20(13-18)27-14-17-5-6-17/h4,7-8,12-13,17H,5-6,9-11,14-16H2,1-3H3/b12-4+.
What are the key properties of 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene?
2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene has a molecular weight of 410.55 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-4-[1-[[(E)-3-(2,2-dimethylpropoxy)prop-1-enyl]sulfonylmethyl]cyclopropyl]-1-fluorobenzene is sourced from PubChem (CID 157118444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).