5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid

C25H22BrNO4 — CID 10288835

IUPAC5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C2=C(c3cncc(C(=O)O)c3)CCC2)cc1
InChIInChI=1S/C25H22BrNO4/c1-30-20-8-5-16(6-9-20)15-31-24-10-7-19(26)12-23(24)22-4-2-3-21(22)17-11-18(25(28)29)14-27-13-17/h5-14H,2-4,15H2,1H3,(H,28,29)
InChIKeyGAYQPSKSXLRZPA-UHFFFAOYSA-N
MW480.36 g/mol
LogP6.22
Rot. Bonds7

About 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid

5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid (PubChem CID 10288835) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
PubChem CID10288835
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
SMILESCOc1ccc(COc2ccc(Br)cc2C2=C(c3cncc(C(=O)O)c3)CCC2)cc1
InChIInChI=1S/C25H22BrNO4/c1-30-20-8-5-16(6-9-20)15-31-24-10-7-19(26)12-23(24)22-4-2-3-21(22)17-11-18(25(28)29)14-27-13-17/h5-14H,2-4,15H2,1H3,(H,28,29)
InChIKeyGAYQPSKSXLRZPA-UHFFFAOYSA-N
XLogP6.22
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid (CID 10288835) is 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid is COc1ccc(COc2ccc(Br)cc2C2=C(c3cncc(C(=O)O)c3)CCC2)cc1.
What is the InChIKey of 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
The InChIKey is GAYQPSKSXLRZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO4/c1-30-20-8-5-16(6-9-20)15-31-24-10-7-19(26)12-23(24)22-4-2-3-21(22)17-11-18(25(28)29)14-27-13-17/h5-14H,2-4,15H2,1H3,(H,28,29).
What are the key properties of 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid?
5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid has a molecular weight of 480.36 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10288835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).