benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid

C25H25FO4 — CID 145368277

IUPACbenzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
SMILESO=C(OCc1ccc(F)cc1)C1CC[C@H]1c1ccccc1.O=CO.c1ccccc1
InChIInChI=1S/C18H17FO2.C6H6.CH2O2/c19-15-8-6-13(7-9-15)12-21-18(20)17-11-10-16(17)14-4-2-1-3-5-14;1-2-4-6-5-3-1;2-1-3/h1-9,16-17H,10-12H2;1-6H;1H,(H,2,3)/t16-,17?;;/m0../s1
InChIKeyHCOXJPSOLLWOIO-VEEDUFMYSA-N
MW408.47 g/mol
LogP5.45
Rot. Bonds4

About benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid

benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid (PubChem CID 145368277) has the molecular formula C25H25FO4 and a molecular weight of 408.47 g/mol. Its IUPAC name is benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid.

Molecular Properties

Compound Namebenzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
PubChem CID145368277
Molecular FormulaC25H25FO4
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Namebenzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
SMILESO=C(OCc1ccc(F)cc1)C1CC[C@H]1c1ccccc1.O=CO.c1ccccc1
InChIInChI=1S/C18H17FO2.C6H6.CH2O2/c19-15-8-6-13(7-9-15)12-21-18(20)17-11-10-16(17)14-4-2-1-3-5-14;1-2-4-6-5-3-1;2-1-3/h1-9,16-17H,10-12H2;1-6H;1H,(H,2,3)/t16-,17?;;/m0../s1
InChIKeyHCOXJPSOLLWOIO-VEEDUFMYSA-N
XLogP5.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzene;9H-fluoren-9-ylmethyl (2S)-2-phenylcyclobutane-1-carboxylate
CID 145368266
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
2-(4-fluorophenyl)-1-[(1S,2S)-2-phenylcyclopropyl]ethanone
CID 159213870
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
2-phenylcyclobutane-1-carboxamide
CID 132565333
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
2,3-dihydro-1H-inden-2-yl (1R)-2-phenylcyclobutane-1-carboxylate
CID 145368316

Frequently Asked Questions

What is the IUPAC name of benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid?
The IUPAC name of benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid (CID 145368277) is benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid.
What is the SMILES notation for benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid?
The canonical SMILES for benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid is O=C(OCc1ccc(F)cc1)C1CC[C@H]1c1ccccc1.O=CO.c1ccccc1.
What is the InChIKey of benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid?
The InChIKey is HCOXJPSOLLWOIO-VEEDUFMYSA-N. The full InChI is InChI=1S/C18H17FO2.C6H6.CH2O2/c19-15-8-6-13(7-9-15)12-21-18(20)17-11-10-16(17)14-4-2-1-3-5-14;1-2-4-6-5-3-1;2-1-3/h1-9,16-17H,10-12H2;1-6H;1H,(H,2,3)/t16-,17?;;/m0../s1.
What are the key properties of benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid?
benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid has a molecular weight of 408.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid is sourced from PubChem (CID 145368277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).