2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid

C32H25N3O2 — CID 126699513

IUPAC2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid
SMILESCc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C32H25N3O2/c1-22-15-29(21-34-31(22)25-10-5-9-24(16-25)17-30(36)37)32-26(13-12-23-7-3-2-4-8-23)18-28(20-35-32)27-11-6-14-33-19-27/h2-16,18-21H,17H2,1H3,(H,36,37)/b13-12+
InChIKeyPOIXPKYOZCULID-OUKQBFOZSA-N
MW483.57 g/mol
LogP6.98
Rot. Bonds7

About 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid

2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid (PubChem CID 126699513) has the molecular formula C32H25N3O2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid
PubChem CID126699513
Molecular FormulaC32H25N3O2
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid
SMILESCc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C32H25N3O2/c1-22-15-29(21-34-31(22)25-10-5-9-24(16-25)17-30(36)37)32-26(13-12-23-7-3-2-4-8-23)18-28(20-35-32)27-11-6-14-33-19-27/h2-16,18-21H,17H2,1H3,(H,36,37)/b13-12+
InChIKeyPOIXPKYOZCULID-OUKQBFOZSA-N
XLogP6.98
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid (CID 126699513) is 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid is Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid?
The InChIKey is POIXPKYOZCULID-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H25N3O2/c1-22-15-29(21-34-31(22)25-10-5-9-24(16-25)17-30(36)37)32-26(13-12-23-7-3-2-4-8-23)18-28(20-35-32)27-11-6-14-33-19-27/h2-16,18-21H,17H2,1H3,(H,36,37)/b13-12+.
What are the key properties of 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid?
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 126699513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).