3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid

C24H22ClNO4 — CID 67328238

IUPAC3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
InChIInChI=1S/C24H22ClNO4/c1-15-4-6-18(7-5-15)14-29-20-8-9-22(26-13-20)30-24-17(3)10-19(12-21(24)25)16(2)11-23(27)28/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyCZONFTKMLBFOFH-UHFFFAOYSA-N
MW423.90 g/mol
LogP6.21
Rot. Bonds7

About 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid (PubChem CID 67328238) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid
PubChem CID67328238
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
InChIInChI=1S/C24H22ClNO4/c1-15-4-6-18(7-5-15)14-29-20-8-9-22(26-13-20)30-24-17(3)10-19(12-21(24)25)16(2)11-23(27)28/h4-13H,14H2,1-3H3,(H,27,28)
InChIKeyCZONFTKMLBFOFH-UHFFFAOYSA-N
XLogP6.21
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.21
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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Related Compounds

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide
CID 70944759
(Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid
CID 70944785
(Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one
CID 67327616
3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 70944828
3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one
CID 70944693
(E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal
CID 87357148
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
CID 87357967
(3S)-4-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid
CID 67327160
(3S)-4-[3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-3-methylpiperazine-1-carboxylic acid
CID 173483881
(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-2-methylprop-2-en-1-one;oxalic acid
CID 162045824
2-[[2-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]methylidene]hexanoic acid
CID 67327059
4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
CID 67328146

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid?
The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid (CID 67328238) is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid?
The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid is CC(=CC(=O)O)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid?
The InChIKey is CZONFTKMLBFOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-15-4-6-18(7-5-15)14-29-20-8-9-22(26-13-20)30-24-17(3)10-19(12-21(24)25)16(2)11-23(27)28/h4-13H,14H2,1-3H3,(H,27,28).
What are the key properties of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid?
3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid has a molecular weight of 423.90 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]but-2-enoic acid is sourced from PubChem (CID 67328238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).