2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid

C21H20FNO4 — CID 59167724

IUPAC2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)Nc2cccc(F)c2)c2c1C1CCC2CC1
InChIInChI=1S/C21H20FNO4/c22-14-2-1-3-15(10-14)23-21(26)16-8-9-17(27-11-18(24)25)20-13-6-4-12(5-7-13)19(16)20/h1-3,8-10,12-13H,4-7,11H2,(H,23,26)(H,24,25)
InChIKeyYXSOAHXNJUXWLS-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.30
Rot. Bonds5

About 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid

2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid (PubChem CID 59167724) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid
PubChem CID59167724
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)Nc2cccc(F)c2)c2c1C1CCC2CC1
InChIInChI=1S/C21H20FNO4/c22-14-2-1-3-15(10-14)23-21(26)16-8-9-17(27-11-18(24)25)20-13-6-4-12(5-7-13)19(16)20/h1-3,8-10,12-13H,4-7,11H2,(H,23,26)(H,24,25)
InChIKeyYXSOAHXNJUXWLS-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(cyanomethoxy)-N-(3-fluorophenyl)naphthalene-1-carboxamide
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2-(carboxymethoxy)-5-fluorobenzoic acid
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N-(3-fluorophenyl)-2-phenoxybenzamide
CID 876611
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2-(cyclopropylmethylamino)-N-(3-fluorophenyl)acetamide
CID 28566886
N-(3-fluorophenyl)-4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]naphthalene-1-carboxamide
CID 11200985

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid?
The IUPAC name of 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid (CID 59167724) is 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid is O=C(O)COc1ccc(C(=O)Nc2cccc(F)c2)c2c1C1CCC2CC1.
What is the InChIKey of 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid?
The InChIKey is YXSOAHXNJUXWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c22-14-2-1-3-15(10-14)23-21(26)16-8-9-17(27-11-18(24)25)20-13-6-4-12(5-7-13)19(16)20/h1-3,8-10,12-13H,4-7,11H2,(H,23,26)(H,24,25).
What are the key properties of 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid?
2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid has a molecular weight of 369.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-fluorophenyl)carbamoyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]oxy]acetic acid is sourced from PubChem (CID 59167724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).