2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid

C18H13Cl2NO3 — CID 17058476

IUPAC2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(-c3cccc(Cl)c3)o2)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3/c19-12-3-1-2-11(8-12)17-7-5-14(24-17)10-21-13-4-6-16(20)15(9-13)18(22)23/h1-9,21H,10H2,(H,22,23)
InChIKeyILBWIPDIPWRJLI-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.56
Rot. Bonds5

About 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid

2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid (PubChem CID 17058476) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
PubChem CID17058476
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2ccc(-c3cccc(Cl)c3)o2)ccc1Cl
InChIInChI=1S/C18H13Cl2NO3/c19-12-3-1-2-11(8-12)17-7-5-14(24-17)10-21-13-4-6-16(20)15(9-13)18(22)23/h1-9,21H,10H2,(H,22,23)
InChIKeyILBWIPDIPWRJLI-UHFFFAOYSA-N
XLogP5.56
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[[5-[4-(1-hydroxyethyl)phenyl]furan-2-yl]methylamino]benzoic acid
CID 17058489
5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzimidazol-2-one
CID 73220451
(2R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]propanoic acid
CID 95003401
2-chloro-4-[[5-(2-fluorophenyl)furan-2-yl]methylamino]benzoic acid
CID 17058553
5-[[5-(3-chlorophenyl)furan-2-carbonyl]amino]-2-hydroxybenzoic acid
CID 28670286
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]-4-methylpentanoic acid
CID 66528004
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylmethanamine
CID 4723692
2-chloro-5-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 132897703
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-phenylethanamine;hydrochloride
CID 17332170
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2H-tetrazol-5-amine;hydrochloride
CID 163328000
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
CID 129188183

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid (CID 17058476) is 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid is O=C(O)c1cc(NCc2ccc(-c3cccc(Cl)c3)o2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid?
The InChIKey is ILBWIPDIPWRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c19-12-3-1-2-11(8-12)17-7-5-14(24-17)10-21-13-4-6-16(20)15(9-13)18(22)23/h1-9,21H,10H2,(H,22,23).
What are the key properties of 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid?
2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid has a molecular weight of 362.21 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[5-(3-chlorophenyl)furan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 17058476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).