4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid

C23H27NO4 — CID 118679733

IUPAC4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(C2=C(COc3ccc(CCCC(=O)O)cc3)CCCC2)cn1
InChIInChI=1S/C23H27NO4/c1-27-22-14-11-18(15-24-22)21-7-3-2-6-19(21)16-28-20-12-9-17(10-13-20)5-4-8-23(25)26/h9-15H,2-8,16H2,1H3,(H,25,26)
InChIKeyMWGTXNBLZPPPMW-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.90
Rot. Bonds9

About 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid

4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid (PubChem CID 118679733) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
PubChem CID118679733
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid
SMILESCOc1ccc(C2=C(COc3ccc(CCCC(=O)O)cc3)CCCC2)cn1
InChIInChI=1S/C23H27NO4/c1-27-22-14-11-18(15-24-22)21-7-3-2-6-19(21)16-28-20-12-9-17(10-13-20)5-4-8-23(25)26/h9-15H,2-8,16H2,1H3,(H,25,26)
InChIKeyMWGTXNBLZPPPMW-UHFFFAOYSA-N
XLogP4.90
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid (CID 118679733) is 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid is COc1ccc(C2=C(COc3ccc(CCCC(=O)O)cc3)CCCC2)cn1.
What is the InChIKey of 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid?
The InChIKey is MWGTXNBLZPPPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-27-22-14-11-18(15-24-22)21-7-3-2-6-19(21)16-28-20-12-9-17(10-13-20)5-4-8-23(25)26/h9-15H,2-8,16H2,1H3,(H,25,26).
What are the key properties of 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid has a molecular weight of 381.47 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(6-methoxy-3-pyridinyl)cyclohexen-1-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118679733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).