4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid

C17H14ClNO4 — CID 17212980

IUPAC4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(CNCc3ccco3)o2)c1
InChIInChI=1S/C17H14ClNO4/c18-15-5-3-11(17(20)21)8-14(15)16-6-4-13(23-16)10-19-9-12-2-1-7-22-12/h1-8,19H,9-10H2,(H,20,21)
InChIKeySQJWXMOBJPGUAD-UHFFFAOYSA-N
MW331.75 g/mol
LogP4.18
Rot. Bonds6

About 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid (PubChem CID 17212980) has the molecular formula C17H14ClNO4 and a molecular weight of 331.75 g/mol. Its IUPAC name is 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
PubChem CID17212980
Molecular FormulaC17H14ClNO4
Molecular Weight331.75 g/mol
Exact Mass331.06
IUPAC Name4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(CNCc3ccco3)o2)c1
InChIInChI=1S/C17H14ClNO4/c18-15-5-3-11(17(20)21)8-14(15)16-6-4-13(23-16)10-19-9-12-2-1-7-22-12/h1-8,19H,9-10H2,(H,20,21)
InChIKeySQJWXMOBJPGUAD-UHFFFAOYSA-N
XLogP4.18
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129
4-chloro-3-[5-[(prop-2-enylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212943
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 6473076
4-chloro-3-[5-[[2-(dimethylamino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17216276
4-chloro-3-[5-[[3-(dibutylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17214899
4-chloro-3-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17212895
4-chloro-3-[5-[[2-(4-sulfamoylphenyl)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17212952
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
3-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoic acid
CID 17212798
N-[[5-(2-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723490
3-[[5-(2-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 102536585
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid (CID 17212980) is 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(CNCc3ccco3)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
The InChIKey is SQJWXMOBJPGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-15-5-3-11(17(20)21)8-14(15)16-6-4-13(23-16)10-19-9-12-2-1-7-22-12/h1-8,19H,9-10H2,(H,20,21).
What are the key properties of 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid has a molecular weight of 331.75 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17212980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).