5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid

C27H24BrNO4 — CID 142835393

IUPAC5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2C(C)=CCC=C2c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H24BrNO4/c1-18-7-6-10-24(29(18)21-12-14-25(32-2)23(16-21)27(30)31)22-15-20(28)11-13-26(22)33-17-19-8-4-3-5-9-19/h3-5,7-16H,6,17H2,1-2H3,(H,30,31)
InChIKeyRJTLVFXMPDZVIZ-UHFFFAOYSA-N
MW506.40 g/mol
LogP6.89
Rot. Bonds7

About 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid

5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid (PubChem CID 142835393) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid
PubChem CID142835393
Molecular FormulaC27H24BrNO4
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Name5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid
SMILESCOc1ccc(N2C(C)=CCC=C2c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H24BrNO4/c1-18-7-6-10-24(29(18)21-12-14-25(32-2)23(16-21)27(30)31)22-15-20(28)11-13-26(22)33-17-19-8-4-3-5-9-19/h3-5,7-16H,6,17H2,1-2H3,(H,30,31)
InChIKeyRJTLVFXMPDZVIZ-UHFFFAOYSA-N
XLogP6.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.89
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-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid (CID 142835393) is 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid is COc1ccc(N2C(C)=CCC=C2c2cc(Br)ccc2OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid?
The InChIKey is RJTLVFXMPDZVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-18-7-6-10-24(29(18)21-12-14-25(32-2)23(16-21)27(30)31)22-15-20(28)11-13-26(22)33-17-19-8-4-3-5-9-19/h3-5,7-16H,6,17H2,1-2H3,(H,30,31).
What are the key properties of 5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid?
5-[2-(5-bromo-2-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid has a molecular weight of 506.40 g/mol, XLogP of 6.89, 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-phenylmethoxyphenyl)-6-methyl-4H-pyridin-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 142835393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).