(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C24H29FO2 — CID 172571384

IUPAC(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1cccc(C2C[C@]3(C)O[C@@]2(C(C)C)C[C@H]3OCc2ccccc2F)c1
InChIInChI=1S/C24H29FO2/c1-16(2)24-14-22(26-15-19-9-5-6-11-21(19)25)23(4,27-24)13-20(24)18-10-7-8-17(3)12-18/h5-12,16,20,22H,13-15H2,1-4H3/t20?,22-,23+,24-/m1/s1
InChIKeySKCDGFHPJWVGAP-VTAUTDEMSA-N
MW368.49 g/mol
LogP5.78
Rot. Bonds5

About (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane

(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571384) has the molecular formula C24H29FO2 and a molecular weight of 368.49 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID172571384
Molecular FormulaC24H29FO2
Molecular Weight368.49 g/mol
Exact Mass368.22
IUPAC Name(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCc1cccc(C2C[C@]3(C)O[C@@]2(C(C)C)C[C@H]3OCc2ccccc2F)c1
InChIInChI=1S/C24H29FO2/c1-16(2)24-14-22(26-15-19-9-5-6-11-21(19)25)23(4,27-24)13-20(24)18-10-7-8-17(3)12-18/h5-12,16,20,22H,13-15H2,1-4H3/t20?,22-,23+,24-/m1/s1
InChIKeySKCDGFHPJWVGAP-VTAUTDEMSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

Cinmethylin
CID 91745
Rel-cinmethylin
CID 16004722
(2R,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 76318728
(4R)-4-[(Z)-2-(4-fluorophenyl)ethenyl]-8-methyl-4-phenyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
CID 171354470
1-Methyl-2-((2-methylbenzyl)oxy)-4-(propan-2-yl)-7-oxabicyclo(2.2.1)heptane
CID 188653
(1S,4R)-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 132247025
Exo-1-methyl-4-(1-methylethyl)-2-[(methylphenyl)methoxy]-7-oxabicyclo[2,2,1]heptane
CID 13533906
(2R,3S,3aS,6aR)-2-ethyl-3-[(2-fluorophenyl)methoxy]-5-methyl-5-phenyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan
CID 76315976
Benzonitrile, 2-(((1-methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-
CID 159162
7-Oxabicyclo(2.2.1)heptane, 2-((2-(chloromethyl)phenyl)methoxy)-1-methyl-4-(1-methylethyl)-, exo-
CID 188636
Benzenemethanol, 2-(((1-methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)hept-2-yl)oxy)methyl)-, exo-
CID 188637
2-[(2-Fluorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 13533776

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 172571384) is (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is Cc1cccc(C2C[C@]3(C)O[C@@]2(C(C)C)C[C@H]3OCc2ccccc2F)c1.
What is the InChIKey of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is SKCDGFHPJWVGAP-VTAUTDEMSA-N. The full InChI is InChI=1S/C24H29FO2/c1-16(2)24-14-22(26-15-19-9-5-6-11-21(19)25)23(4,27-24)13-20(24)18-10-7-8-17(3)12-18/h5-12,16,20,22H,13-15H2,1-4H3/t20?,22-,23+,24-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
(1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 368.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(2-fluorophenyl)methoxy]-1-methyl-5-(3-methylphenyl)-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).