[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium

C22H25FNO2+ — CID 145039193

IUPAC[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium
SMILESCC(C)Oc1ccc(F)c(-c2ccc(CC3CC(C(=O)C=[NH2+])C3)cc2)c1
InChIInChI=1S/C22H24FNO2/c1-14(2)26-19-7-8-21(23)20(12-19)17-5-3-15(4-6-17)9-16-10-18(11-16)22(25)13-24/h3-8,12-14,16,18,24H,9-11H2,1-2H3/p+1
InChIKeyMSLIAGDYPRXTMR-UHFFFAOYSA-O
MW354.45 g/mol
LogP3.25
Rot. Bonds7

About [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium

[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium (PubChem CID 145039193) has the molecular formula C22H25FNO2+ and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium.

Molecular Properties

Compound Name[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium
PubChem CID145039193
Molecular FormulaC22H25FNO2+
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium
SMILESCC(C)Oc1ccc(F)c(-c2ccc(CC3CC(C(=O)C=[NH2+])C3)cc2)c1
InChIInChI=1S/C22H24FNO2/c1-14(2)26-19-7-8-21(23)20(12-19)17-5-3-15(4-6-17)9-16-10-18(11-16)22(25)13-24/h3-8,12-14,16,18,24H,9-11H2,1-2H3/p+1
InChIKeyMSLIAGDYPRXTMR-UHFFFAOYSA-O
XLogP3.25
TPSA51.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2S)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclopropyl]acetic acid
CID 130386885
1-[2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropyl]ethanone
CID 134401525
cis-(1R,2R)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropane-1-carboxylic acid
CID 130387038
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid
CID 130386976
methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate
CID 118951597
ethyl 2-(4-fluoro-3-phenylphenoxy)propanoate
CID 141200416
2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668
4-[(4-propan-2-yloxyphenyl)methyl]cyclohexan-1-amine
CID 116926239
6-[[4-(5-ethoxy-2-fluorophenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 58990655
N-[5-[5-(1-fluorocyclopropyl)-1,2,4-oxadiazol-3-yl]pentyl]-N-[4-fluoro-3-(4-propan-2-yloxyphenyl)phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 166977156
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium?
The IUPAC name of [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium (CID 145039193) is [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium.
What is the SMILES notation for [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium?
The canonical SMILES for [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium is CC(C)Oc1ccc(F)c(-c2ccc(CC3CC(C(=O)C=[NH2+])C3)cc2)c1.
What is the InChIKey of [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium?
The InChIKey is MSLIAGDYPRXTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FNO2/c1-14(2)26-19-7-8-21(23)20(12-19)17-5-3-15(4-6-17)9-16-10-18(11-16)22(25)13-24/h3-8,12-14,16,18,24H,9-11H2,1-2H3/p+1.
What are the key properties of [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium?
[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium has a molecular weight of 354.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium is sourced from PubChem (CID 145039193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).