[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate

C19H17NO4 — CID 11359187

IUPAC[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(O)c(C(=O)O[C@@H](C)c3ccncc3)cc2c1
InChIInChI=1S/C19H17NO4/c1-12(13-5-7-20-8-6-13)24-19(22)17-10-15-9-16(23-2)4-3-14(15)11-18(17)21/h3-12,21H,1-2H3/t12-/m0/s1
InChIKeySPUYHQCYHDWLIK-LBPRGKRZSA-N
MW323.35 g/mol
LogP3.87
Rot. Bonds4

About [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate

[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate (PubChem CID 11359187) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate
PubChem CID11359187
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(O)c(C(=O)O[C@@H](C)c3ccncc3)cc2c1
InChIInChI=1S/C19H17NO4/c1-12(13-5-7-20-8-6-13)24-19(22)17-10-15-9-16(23-2)4-3-14(15)11-18(17)21/h3-12,21H,1-2H3/t12-/m0/s1
InChIKeySPUYHQCYHDWLIK-LBPRGKRZSA-N
XLogP3.87
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
dipropan-2-yl 3-hydroxynaphthalene-2,7-dicarboxylate
CID 21191991
[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl] 3,5-dichlorobenzoate
CID 14895430
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
ethane;6-methoxy-3-propan-2-ylnaphthalen-2-ol
CID 143419787
2-pyridin-4-ylpropan-2-yl 7-bromo-3-hydroxynaphthalene-2-carboxylate
CID 11383592
[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate
CID 143623658
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
2-[(1R)-1-(3-methoxyphenyl)ethoxy]carbonylbenzoic acid
CID 146474488
methyl 5-fluoro-2-methoxy-4-[(1S)-1-pyridin-4-ylethoxy]benzoate
CID 22883081
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate?
The IUPAC name of [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate (CID 11359187) is [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate is COc1ccc2cc(O)c(C(=O)O[C@@H](C)c3ccncc3)cc2c1.
What is the InChIKey of [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate?
The InChIKey is SPUYHQCYHDWLIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12(13-5-7-20-8-6-13)24-19(22)17-10-15-9-16(23-2)4-3-14(15)11-18(17)21/h3-12,21H,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate?
[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 11359187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).