4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid

C27H22Cl2N2O3 — CID 58216204

IUPAC4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN(c3ccccc3)c3ccccc3)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-23-17-24(29)26(32)30(16-15-19-11-13-20(14-12-19)27(33)34)25(23)18-31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17H,15-16,18H2,(H,33,34)
InChIKeyBLGQYMVHPFUGQJ-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.43
Rot. Bonds8

About 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58216204) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid
PubChem CID58216204
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCn2c(CN(c3ccccc3)c3ccccc3)c(Cl)cc(Cl)c2=O)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-23-17-24(29)26(32)30(16-15-19-11-13-20(14-12-19)27(33)34)25(23)18-31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17H,15-16,18H2,(H,33,34)
InChIKeyBLGQYMVHPFUGQJ-UHFFFAOYSA-N
XLogP6.43
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid (CID 58216204) is 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(CN(c3ccccc3)c3ccccc3)c(Cl)cc(Cl)c2=O)cc1.
What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid?
The InChIKey is BLGQYMVHPFUGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c28-23-17-24(29)26(32)30(16-15-19-11-13-20(14-12-19)27(33)34)25(23)18-31(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17H,15-16,18H2,(H,33,34).
What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid?
4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 493.39 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-2-oxo-6-[(N-phenylanilino)methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 58216204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).