2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid

C15H16ClNO4 — CID 51051706

IUPAC2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
SMILESCOCCNCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C15H16ClNO4/c1-20-7-6-17-9-11-3-5-14(21-11)10-2-4-13(16)12(8-10)15(18)19/h2-5,8,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyFYONXLQGXCQEAV-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.03
Rot. Bonds7

About 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid (PubChem CID 51051706) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
PubChem CID51051706
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid
SMILESCOCCNCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIInChI=1S/C15H16ClNO4/c1-20-7-6-17-9-11-3-5-14(21-11)10-2-4-13(16)12(8-10)15(18)19/h2-5,8,17H,6-7,9H2,1H3,(H,18,19)
InChIKeyFYONXLQGXCQEAV-UHFFFAOYSA-N
XLogP3.03
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
1-[4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17333543
2-[2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylamino]ethoxy]ethanol;hydrochloride
CID 17156649
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
CID 129188183
2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
5-[5-[[(3-carboxy-4-chlorophenyl)diazenyl]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 91933090
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058476
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17057150
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-phenylethanamine
CID 4725324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid (CID 51051706) is 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid is COCCNCc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1.
What is the InChIKey of 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid?
The InChIKey is FYONXLQGXCQEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-20-7-6-17-9-11-3-5-14(21-11)10-2-4-13(16)12(8-10)15(18)19/h2-5,8,17H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid has a molecular weight of 309.75 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 51051706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).