3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C19H18F2O2 — CID 58220381

IUPAC3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1F
InChIInChI=1S/C19H18F2O2/c20-16-7-4-14(10-17(16)21)13-2-5-15(6-3-13)22-11-12-1-8-18-19(9-12)23-18/h2-7,10,12,18-19H,1,8-9,11H2
InChIKeyZAGNYDPTTDNABK-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.58
Rot. Bonds4

About 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58220381) has the molecular formula C19H18F2O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58220381
Molecular FormulaC19H18F2O2
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESFc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1F
InChIInChI=1S/C19H18F2O2/c20-16-7-4-14(10-17(16)21)13-2-5-15(6-3-13)22-11-12-1-8-18-19(9-12)23-18/h2-7,10,12,18-19H,1,8-9,11H2
InChIKeyZAGNYDPTTDNABK-UHFFFAOYSA-N
XLogP4.58
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220313
3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220390
2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
CID 58453554
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977
4-[(3,4-difluorophenoxy)methyl]piperidine
CID 17178047
3-[(2-methylphenoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 23111982
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile
CID 88957884
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
2-fluoro-4-[4-[[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 118118942
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
2-[(3,4-difluorophenoxy)methyl]cyclopropan-1-amine
CID 112547463

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58220381) is 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is Fc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1F.
What is the InChIKey of 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ZAGNYDPTTDNABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O2/c20-16-7-4-14(10-17(16)21)13-2-5-15(6-3-13)22-11-12-1-8-18-19(9-12)23-18/h2-7,10,12,18-19H,1,8-9,11H2.
What are the key properties of 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 316.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58220381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).