methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

C27H26FNO3 — CID 58095589

IUPACmethyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3F)CC3CCC2C3)cc1
InChIInChI=1S/C27H26FNO3/c1-31-26(30)19-6-9-20(10-7-19)27(16-18-5-8-21(27)14-18)24-12-11-23(15-25(24)28)32-17-22-4-2-3-13-29-22/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3
InChIKeyUCKMNNQRQYICIC-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.69
Rot. Bonds6

About methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 58095589) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID58095589
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Namemethyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3F)CC3CCC2C3)cc1
InChIInChI=1S/C27H26FNO3/c1-31-26(30)19-6-9-20(10-7-19)27(16-18-5-8-21(27)14-18)24-12-11-23(15-25(24)28)32-17-22-4-2-3-13-29-22/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3
InChIKeyUCKMNNQRQYICIC-UHFFFAOYSA-N
XLogP5.69
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate with MolForge

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Related Compounds

2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 58095703
N-cyclopropyl-4-[2-[2,5-difluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864629
methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate
CID 58095655
[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
CID 86649617
N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864463
N-(1-methylpiperidin-4-yl)-4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66863811
N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58095607
3-(dimethylamino)-1-[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
CID 66863751
3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
CID 123800423
methyl 4-[(1R,2R)-2-(4-pyridin-2-ylphenyl)-2-bicyclo[2.2.1]heptanyl]benzoate
CID 71018815
methyl 4-[2-[4-(2-pyridin-2-ylpropan-2-yloxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 58095606
[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]methanol
CID 58095659

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (CID 58095589) is methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3F)CC3CCC2C3)cc1.
What is the InChIKey of methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is UCKMNNQRQYICIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-31-26(30)19-6-9-20(10-7-19)27(16-18-5-8-21(27)14-18)24-12-11-23(15-25(24)28)32-17-22-4-2-3-13-29-22/h2-4,6-7,9-13,15,18,21H,5,8,14,16-17H2,1H3.
What are the key properties of methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 431.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 58095589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).