methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate

C23H25FO3 — CID 118951597

IUPACmethyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1CC12CC(c1ccc(-c3cc(OC(C)C)ccc3F)cc1)C2
InChIInChI=1S/C23H25FO3/c1-14(2)27-18-8-9-21(24)19(10-18)16-6-4-15(5-7-16)17-11-23(12-17)13-20(23)22(25)26-3/h4-10,14,17,20H,11-13H2,1-3H3
InChIKeyOIMRLFZRTYZMMF-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.34
Rot. Bonds5

About methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate

methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate (PubChem CID 118951597) has the molecular formula C23H25FO3 and a molecular weight of 368.45 g/mol. Its IUPAC name is methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate
PubChem CID118951597
Molecular FormulaC23H25FO3
Molecular Weight368.45 g/mol
Exact Mass368.18
IUPAC Namemethyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1CC12CC(c1ccc(-c3cc(OC(C)C)ccc3F)cc1)C2
InChIInChI=1S/C23H25FO3/c1-14(2)27-18-8-9-21(24)19(10-18)16-6-4-15(5-7-16)17-11-23(12-17)13-20(23)22(25)26-3/h4-10,14,17,20H,11-13H2,1-3H3
InChIKeyOIMRLFZRTYZMMF-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate with MolForge

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Related Compounds

2-[(1S,2S)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclopropyl]acetic acid
CID 130386885
trans-(1R,2S)-2-[2-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]ethyl]cyclopropane-1-carboxylic acid
CID 130387004
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
cis-(1R,2R)-2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropane-1-carboxylic acid
CID 130387038
[2-[3-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methyl]cyclobutyl]-2-oxoethylidene]azanium
CID 145039193
1-[2-[[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]methoxymethyl]cyclopropyl]ethanone
CID 134401525
(E)-5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]-2-methylpent-2-enoic acid
CID 130386976
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
2-(4-chlorophenyl)-4-propan-2-yloxybenzoic acid
CID 66737668
CID 163989736
CID 163989736
(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
CID 130295491

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate?
The IUPAC name of methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate (CID 118951597) is methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate is COC(=O)C1CC12CC(c1ccc(-c3cc(OC(C)C)ccc3F)cc1)C2.
What is the InChIKey of methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate?
The InChIKey is OIMRLFZRTYZMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3/c1-14(2)27-18-8-9-21(24)19(10-18)16-6-4-15(5-7-16)17-11-23(12-17)13-20(23)22(25)26-3/h4-10,14,17,20H,11-13H2,1-3H3.
What are the key properties of methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate?
methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-fluoro-5-propan-2-yloxyphenyl)phenyl]spiro[2.3]hexane-2-carboxylate is sourced from PubChem (CID 118951597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).