2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid

C23H17Cl2N3O3 — CID 174288132

IUPAC2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccncc1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C23H17Cl2N3O3/c24-14-5-7-18(25)17(11-14)22-8-6-15(31-22)12-27-21-13-26-10-9-20(21)28-19-4-2-1-3-16(19)23(29)30/h1-11,13,27H,12H2,(H,26,28)(H,29,30)
InChIKeyXOWXSXPFZATFEK-UHFFFAOYSA-N
MW454.31 g/mol
LogP6.70
Rot. Bonds7

About 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid

2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid (PubChem CID 174288132) has the molecular formula C23H17Cl2N3O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid
PubChem CID174288132
Molecular FormulaC23H17Cl2N3O3
Molecular Weight454.31 g/mol
Exact Mass453.06
IUPAC Name2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccncc1NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C23H17Cl2N3O3/c24-14-5-7-18(25)17(11-14)22-8-6-15(31-22)12-27-21-13-26-10-9-20(21)28-19-4-2-1-3-16(19)23(29)30/h1-11,13,27H,12H2,(H,26,28)(H,29,30)
InChIKeyXOWXSXPFZATFEK-UHFFFAOYSA-N
XLogP6.70
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid (CID 174288132) is 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccncc1NCc1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid?
The InChIKey is XOWXSXPFZATFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3/c24-14-5-7-18(25)17(11-14)22-8-6-15(31-22)12-27-21-13-26-10-9-20(21)28-19-4-2-1-3-16(19)23(29)30/h1-11,13,27H,12H2,(H,26,28)(H,29,30).
What are the key properties of 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid?
2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid has a molecular weight of 454.31 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 174288132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).