2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid

C27H28ClNO4 — CID 67327059

IUPAC2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid
SMILESCCCCC(=Cc1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)cc1Cl)C(=O)O
InChIInChI=1S/C27H28ClNO4/c1-4-5-6-21(27(30)31)14-22-13-19(3)25(15-24(22)28)33-26-12-11-23(16-29-26)32-17-20-9-7-18(2)8-10-20/h7-16H,4-6,17H2,1-3H3,(H,30,31)
InChIKeyKFTFXABLVBRTLA-UHFFFAOYSA-N
MW465.98 g/mol
LogP7.38
Rot. Bonds10

About 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid

2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid (PubChem CID 67327059) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid
PubChem CID67327059
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid
SMILESCCCCC(=Cc1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)cc1Cl)C(=O)O
InChIInChI=1S/C27H28ClNO4/c1-4-5-6-21(27(30)31)14-22-13-19(3)25(15-24(22)28)33-26-12-11-23(16-29-26)32-17-20-9-7-18(2)8-10-20/h7-16H,4-6,17H2,1-3H3,(H,30,31)
InChIKeyKFTFXABLVBRTLA-UHFFFAOYSA-N
XLogP7.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid (CID 67327059) is 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid is CCCCC(=Cc1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid?
The InChIKey is KFTFXABLVBRTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-4-5-6-21(27(30)31)14-22-13-19(3)25(15-24(22)28)33-26-12-11-23(16-29-26)32-17-20-9-7-18(2)8-10-20/h7-16H,4-6,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid?
2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid has a molecular weight of 465.98 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 67327059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).