3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid

C12H14FNO4 — CID 69162759

IUPAC3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid
SMILESCOc1c(F)cc(N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-17-11-9(12(15)16)6-8(7-10(11)13)14-2-4-18-5-3-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyVDVGHHVHZLTSAU-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.37
Rot. Bonds3

About 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid

3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid (PubChem CID 69162759) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid
PubChem CID69162759
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid
SMILESCOc1c(F)cc(N2CCOCC2)cc1C(=O)O
InChIInChI=1S/C12H14FNO4/c1-17-11-9(12(15)16)6-8(7-10(11)13)14-2-4-18-5-3-14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyVDVGHHVHZLTSAU-UHFFFAOYSA-N
XLogP1.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)ethyl 5-(butylamino)-2-hydroxybenzoate--hydrogen chloride (1/1)
CID 120276
1-piperazineethanol, 4-(3-(trifluoromethyl)phenyl)-, mono(2-(acetyloxy)benzoate) (salt)
CID 3042924
4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid
CID 10655404
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 53403841
2-Acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 10826230
Methyl 3,4-dihydro-2H-benzo[B][1,4]oxazine-8-carboxylate
CID 16244454
Methyl 2-methoxy-5-(piperazin-1-yl)benzoate
CID 119025550
5-(Bis(carboxymethyl)amino)-2-hydroxybenzoic acid
CID 129881538
2-(Diethylamino)ethyl 5-(butylamino)-2-hydroxybenzoate
CID 120277
2-Ethanoyloxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid
CID 9979827
2-Methoxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid
CID 10046332
2-Propanoyloxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid
CID 10455841

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid (CID 69162759) is 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid is COc1c(F)cc(N2CCOCC2)cc1C(=O)O.
What is the InChIKey of 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid?
The InChIKey is VDVGHHVHZLTSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-11-9(12(15)16)6-8(7-10(11)13)14-2-4-18-5-3-14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid?
3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-5-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 69162759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).