2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid

C22H31FO5 — CID 69250911

IUPAC2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid
SMILESC=CC(=O)CCCCCCOC(CCCCC)Oc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H31FO5/c1-3-5-8-12-21(27-15-10-7-6-9-11-17(24)4-2)28-18-13-14-19(22(25)26)20(23)16-18/h4,13-14,16,21H,2-3,5-12,15H2,1H3,(H,25,26)
InChIKeyNPYGRHHTIITJDV-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.53
Rot. Bonds16

About 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid

2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid (PubChem CID 69250911) has the molecular formula C22H31FO5 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid
PubChem CID69250911
Molecular FormulaC22H31FO5
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid
SMILESC=CC(=O)CCCCCCOC(CCCCC)Oc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C22H31FO5/c1-3-5-8-12-21(27-15-10-7-6-9-11-17(24)4-2)28-18-13-14-19(22(25)26)20(23)16-18/h4,13-14,16,21H,2-3,5-12,15H2,1H3,(H,25,26)
InChIKeyNPYGRHHTIITJDV-UHFFFAOYSA-N
XLogP5.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
3-(2-fluoro-4-nonoxyphenyl)-3-oxopropanoic acid
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(E)-4-(2-fluoro-4-octoxyphenyl)-4-oxobut-2-enoic acid
CID 121005743
tritriacont-1-en-3-one
CID 153436316
2-fluoro-4-(pentoxymethyl)benzoic acid
CID 106698387
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
2-octadecoxyterephthalic acid
CID 142668937
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid (CID 69250911) is 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid is C=CC(=O)CCCCCCOC(CCCCC)Oc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid?
The InChIKey is NPYGRHHTIITJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO5/c1-3-5-8-12-21(27-15-10-7-6-9-11-17(24)4-2)28-18-13-14-19(22(25)26)20(23)16-18/h4,13-14,16,21H,2-3,5-12,15H2,1H3,(H,25,26).
What are the key properties of 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid?
2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid has a molecular weight of 394.48 g/mol, XLogP of 5.53, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(7-oxonon-8-enoxy)hexoxy]benzoic acid is sourced from PubChem (CID 69250911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).