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

C26H24ClNO5 — CID 171351017

IUPAC6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C26H24ClNO5/c1-15(2)7-8-20-22(33-3)13-19(24(25(20)30)26(31)32)12-21(29)18-6-4-5-16(11-18)17-9-10-28-23(27)14-17/h4-7,9-11,13-14,30H,8,12H2,1-3H3,(H,31,32)
InChIKeyDMILITXLYBTFCV-UHFFFAOYSA-N
MW465.93 g/mol
LogP5.75
Rot. Bonds8

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

6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (PubChem CID 171351017) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.

Molecular Properties

Compound Name6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
PubChem CID171351017
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
SMILESCOc1cc(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c(C(=O)O)c(O)c1CC=C(C)C
InChIInChI=1S/C26H24ClNO5/c1-15(2)7-8-20-22(33-3)13-19(24(25(20)30)26(31)32)12-21(29)18-6-4-5-16(11-18)17-9-10-28-23(27)14-17/h4-7,9-11,13-14,30H,8,12H2,1-3H3,(H,31,32)
InChIKeyDMILITXLYBTFCV-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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Related Compounds

Methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
CID 132992911
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-4-carboxylate
CID 11027613
6-[4-(4-Acetyl-3-hydroxy-2-propyl-phenoxymethyl)-phenoxy]-nicotinic acid
CID 59599515
2-[3-[(4-Acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-4-carboxylic acid
CID 59599576
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] 2-pyridin-2-ylacetate
CID 44353880
2-(3,5-Dichloro-4-pyridinyl)-1-[2-[2-(4-hydroxyphenyl)ethoxy]-3,4-dimethoxyphenyl]ethanone
CID 118707988
4-[2-[6-[2-(3,5-Dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid
CID 118707990
2-(2-Chloro-4-pyridinyl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 162676944
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 2,4-dihydroxy-6-methylbenzoate bromide
CID 164620913
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
CID 164626064
3-(2-Chlorophenyl)-6,8-dihydroxy-5-pyridin-4-yl-3,4-dihydroisochromen-1-one
CID 168287362
[2-chloro-4-formyl-5-hydroxy-3-methyl-6-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]phenyl] pyridine-3-carboxylate
CID 11103215

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The IUPAC name of 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid (CID 171351017) is 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid.
What is the SMILES notation for 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The canonical SMILES for 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is COc1cc(CC(=O)c2cccc(-c3ccnc(Cl)c3)c2)c(C(=O)O)c(O)c1CC=C(C)C.
What is the InChIKey of 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
The InChIKey is DMILITXLYBTFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-15(2)7-8-20-22(33-3)13-19(24(25(20)30)26(31)32)12-21(29)18-6-4-5-16(11-18)17-9-10-28-23(27)14-17/h4-7,9-11,13-14,30H,8,12H2,1-3H3,(H,31,32).
What are the key properties of 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid?
6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-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 6-[2-[3-(2-chloro-4-pyridinyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid is sourced from PubChem (CID 171351017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).