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2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid

C26H26N2O6 — CID 20631581

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid
SMILESCOC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C26H26N2O6/c1-16(2)14-27-24(29)22-12-11-20(23(28-22)26(32)33-3)19-10-9-18(13-21(19)25(30)31)34-15-17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyRIPBCPTUAAUYCL-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.20
Rot. Bonds9

About 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid

2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid (PubChem CID 20631581) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid
PubChem CID20631581
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid
SMILESCOC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C26H26N2O6/c1-16(2)14-27-24(29)22-12-11-20(23(28-22)26(32)33-3)19-10-9-18(13-21(19)25(30)31)34-15-17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyRIPBCPTUAAUYCL-UHFFFAOYSA-N
XLogP4.20
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid?
The IUPAC name of 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid (CID 20631581) is 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid?
The canonical SMILES for 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid is COC(=O)c1nc(C(=O)NCC(C)C)ccc1-c1ccc(OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid?
The InChIKey is RIPBCPTUAAUYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-16(2)14-27-24(29)22-12-11-20(23(28-22)26(32)33-3)19-10-9-18(13-21(19)25(30)31)34-15-17-7-5-4-6-8-17/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid?
2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid has a molecular weight of 462.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxycarbonyl-6-(2-methylpropylcarbamoyl)-3-pyridinyl]-5-phenylmethoxybenzoic acid is sourced from PubChem (CID 20631581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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