4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate

C22H26FO3- — CID 170686216

IUPAC4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H27FO3/c1-11(2)22(26-18-9-14(21(24)25)5-6-17(18)23)10-15-8-16(22)20-13-4-3-12(7-13)19(15)20/h5-6,9,11-13,15-16,19-20H,3-4,7-8,10H2,1-2H3,(H,24,25)/p-1
InChIKeyMFBDZFSQZFEYDR-UHFFFAOYSA-M
MW357.45 g/mol
LogP3.66
Rot. Bonds4

About 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate

4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate (PubChem CID 170686216) has the molecular formula C22H26FO3- and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate.

Molecular Properties

Compound Name4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
PubChem CID170686216
Molecular FormulaC22H26FO3-
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
SMILESCC(C)C1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H27FO3/c1-11(2)22(26-18-9-14(21(24)25)5-6-17(18)23)10-15-8-16(22)20-13-4-3-12(7-13)19(15)20/h5-6,9,11-13,15-16,19-20H,3-4,7-8,10H2,1-2H3,(H,24,25)/p-1
InChIKeyMFBDZFSQZFEYDR-UHFFFAOYSA-M
XLogP3.66
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate with MolForge

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Related Compounds

(7-Iodo-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 122432438
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
2,2-Difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypentanoic acid
CID 156384010
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoic acid
CID 156384011
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxypropanoic acid
CID 156384127
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156384129
3-[4-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684582
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate
CID 156684585
3-Cyclohexyl-3-[4-[(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoropropanoate
CID 156684643
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypropanoate
CID 156684653
3-[4-[(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate
CID 156684664

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate?
The IUPAC name of 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate (CID 170686216) is 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate.
What is the SMILES notation for 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate?
The canonical SMILES for 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate is CC(C)C1(Oc2cc(C(=O)[O-])ccc2F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate?
The InChIKey is MFBDZFSQZFEYDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27FO3/c1-11(2)22(26-18-9-14(21(24)25)5-6-17(18)23)10-15-8-16(22)20-13-4-3-12(7-13)19(15)20/h5-6,9,11-13,15-16,19-20H,3-4,7-8,10H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate?
4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate has a molecular weight of 357.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-propan-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate is sourced from PubChem (CID 170686216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).