methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate

C20H17ClO3 — CID 22558879

IUPACmethyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
SMILESCOC(=O)CCc1cc(Cl)c(O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C20H17ClO3/c1-24-19(22)9-6-13-10-17(20(23)18(21)11-13)16-8-7-14-4-2-3-5-15(14)12-16/h2-5,7-8,10-12,23H,6,9H2,1H3
InChIKeyQQUXTJQGIZQYST-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.97
Rot. Bonds4

About methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate

methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate (PubChem CID 22558879) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
PubChem CID22558879
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Namemethyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate
SMILESCOC(=O)CCc1cc(Cl)c(O)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C20H17ClO3/c1-24-19(22)9-6-13-10-17(20(23)18(21)11-13)16-8-7-14-4-2-3-5-15(14)12-16/h2-5,7-8,10-12,23H,6,9H2,1H3
InChIKeyQQUXTJQGIZQYST-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 3-[3-amino-4-[2-(4-methylphenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoate
CID 22558773
methyl 3-[4-[2-(4-methylphenyl)ethoxy]-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558791
methyl 3-[3-(4-chlorophenyl)-4-hydroxyphenyl]propanoate
CID 70423773
3-(4-methoxy-3-naphthalen-2-ylphenyl)propanoic acid
CID 22559255
methyl 3-[4-[2-(N-methylsulfonylanilino)ethoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 68741250
methyl 3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 44543077
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
methyl 3-[6-(2-methylphenyl)quinolin-3-yl]propanoate
CID 53465785
methyl 3-[4-(2-methylcyclopentyl)oxy-3-naphthalen-2-yl-5-nitrophenyl]propanoate
CID 22558933
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate?
The IUPAC name of methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate (CID 22558879) is methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate?
The canonical SMILES for methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate is COC(=O)CCc1cc(Cl)c(O)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate?
The InChIKey is QQUXTJQGIZQYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-24-19(22)9-6-13-10-17(20(23)18(21)11-13)16-8-7-14-4-2-3-5-15(14)12-16/h2-5,7-8,10-12,23H,6,9H2,1H3.
What are the key properties of methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate?
methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate has a molecular weight of 340.81 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-hydroxy-5-naphthalen-2-ylphenyl)propanoate is sourced from PubChem (CID 22558879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).