3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid

C25H23NO6 — CID 59095815

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)ccc1-c1cccnc1C(=O)O
InChIInChI=1S/C25H23NO6/c1-25(2,3)32-24(30)20-14-17(23(29)31-15-16-8-5-4-6-9-16)11-12-18(20)19-10-7-13-26-21(19)22(27)28/h4-14H,15H2,1-3H3,(H,27,28)
InChIKeyXJNDYMKKQQXWKF-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.76
Rot. Bonds6

About 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid (PubChem CID 59095815) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid
PubChem CID59095815
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)ccc1-c1cccnc1C(=O)O
InChIInChI=1S/C25H23NO6/c1-25(2,3)32-24(30)20-14-17(23(29)31-15-16-8-5-4-6-9-16)11-12-18(20)19-10-7-13-26-21(19)22(27)28/h4-14H,15H2,1-3H3,(H,27,28)
InChIKeyXJNDYMKKQQXWKF-UHFFFAOYSA-N
XLogP4.76
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-tert-butyl 1-O-propyl 4-(2-chloro-6-phenylmethoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 159657677
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]benzoate
CID 59879887
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
3-(2,5-diethylphenyl)pyridine-2-carboxylic acid
CID 107525268
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid (CID 59095815) is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)c1cc(C(=O)OCc2ccccc2)ccc1-c1cccnc1C(=O)O.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid?
The InChIKey is XJNDYMKKQQXWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-25(2,3)32-24(30)20-14-17(23(29)31-15-16-8-5-4-6-9-16)11-12-18(20)19-10-7-13-26-21(19)22(27)28/h4-14H,15H2,1-3H3,(H,27,28).
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid?
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59095815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).