5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid

C18H15BrFNO4 — CID 24992128

IUPAC5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(COc2ccc(Br)cc2F)ccc1NC(=O)C1CC1
InChIInChI=1S/C18H15BrFNO4/c19-12-4-6-16(14(20)8-12)25-9-10-1-5-15(13(7-10)18(23)24)21-17(22)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,21,22)(H,23,24)
InChIKeyVRIRQPPLVZRGOE-UHFFFAOYSA-N
MW408.22 g/mol
LogP4.21
Rot. Bonds6

About 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid

5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid (PubChem CID 24992128) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
PubChem CID24992128
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
SMILESO=C(O)c1cc(COc2ccc(Br)cc2F)ccc1NC(=O)C1CC1
InChIInChI=1S/C18H15BrFNO4/c19-12-4-6-16(14(20)8-12)25-9-10-1-5-15(13(7-10)18(23)24)21-17(22)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,21,22)(H,23,24)
InChIKeyVRIRQPPLVZRGOE-UHFFFAOYSA-N
XLogP4.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 67175276
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24994990
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698528
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-N-phenylpiperidine-4-carboxamide
CID 25477037
2-(4-bromo-2-fluorophenoxy)-1-cyclopropylethanone
CID 63904402
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 67175135

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The IUPAC name of 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid (CID 24992128) is 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The canonical SMILES for 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid is O=C(O)c1cc(COc2ccc(Br)cc2F)ccc1NC(=O)C1CC1.
What is the InChIKey of 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
The InChIKey is VRIRQPPLVZRGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c19-12-4-6-16(14(20)8-12)25-9-10-1-5-15(13(7-10)18(23)24)21-17(22)11-2-3-11/h1,4-8,11H,2-3,9H2,(H,21,22)(H,23,24).
What are the key properties of 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid?
5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid has a molecular weight of 408.22 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid is sourced from PubChem (CID 24992128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).