3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid

C14H10FNO5 — CID 63073802

IUPAC3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H10FNO5/c15-13-6-9(14(17)18)4-5-10(13)8-21-12-3-1-2-11(7-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyDJAIZTMTPXULSU-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.01
Rot. Bonds5

About 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid

3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid (PubChem CID 63073802) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
PubChem CID63073802
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cccc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H10FNO5/c15-13-6-9(14(17)18)4-5-10(13)8-21-12-3-1-2-11(7-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyDJAIZTMTPXULSU-UHFFFAOYSA-N
XLogP3.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
CID 63879027
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
4-fluoro-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 86977027
4-[(3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884784
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid (CID 63073802) is 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid is O=C(O)c1ccc(COc2cccc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid?
The InChIKey is DJAIZTMTPXULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-13-6-9(14(17)18)4-5-10(13)8-21-12-3-1-2-11(7-12)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid?
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid is sourced from PubChem (CID 63073802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).