2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

C26H24ClNO5 — CID 171357135

IUPAC2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c1CC=C(C)C
InChIInChI=1S/C26H24ClNO5/c1-15(2)7-8-19-20(25(26(31)32)22(30)14-23(19)33-3)13-21(29)18-6-4-5-16(11-18)17-9-10-28-24(27)12-17/h4-7,9-12,14,30H,8,13H2,1-3H3,(H,31,32)
InChIKeyBNSPALXXZXIZNL-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.75
Rot. Bonds8

About 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid

2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 171357135) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID171357135
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c1CC=C(C)C
InChIInChI=1S/C26H24ClNO5/c1-15(2)7-8-19-20(25(26(31)32)22(30)14-23(19)33-3)13-21(29)18-6-4-5-16(11-18)17-9-10-28-24(27)12-17/h4-7,9-12,14,30H,8,13H2,1-3H3,(H,31,32)
InChIKeyBNSPALXXZXIZNL-UHFFFAOYSA-N
XLogP5.75
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (CID 171357135) is 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is COc1cc(O)c(C(=O)O)c(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c1CC=C(C)C.
What is the InChIKey of 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is BNSPALXXZXIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-15(2)7-8-19-20(25(26(31)32)22(30)14-23(19)33-3)13-21(29)18-6-4-5-16(11-18)17-9-10-28-24(27)12-17/h4-7,9-12,14,30H,8,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid has a molecular weight of 465.93 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 171357135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).