methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate

C17H18O6 — CID 11267115

IUPACmethyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate
SMILESCOC(=O)CC(OC)C(=O)c1ccc2c(OC)cccc2c1O
InChIInChI=1S/C17H18O6/c1-21-13-6-4-5-11-10(13)7-8-12(16(11)19)17(20)14(22-2)9-15(18)23-3/h4-8,14,19H,9H2,1-3H3
InChIKeyYIUBVPRNZLEIFR-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate

methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate (PubChem CID 11267115) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate
PubChem CID11267115
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Namemethyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate
SMILESCOC(=O)CC(OC)C(=O)c1ccc2c(OC)cccc2c1O
InChIInChI=1S/C17H18O6/c1-21-13-6-4-5-11-10(13)7-8-12(16(11)19)17(20)14(22-2)9-15(18)23-3/h4-8,14,19H,9H2,1-3H3
InChIKeyYIUBVPRNZLEIFR-UHFFFAOYSA-N
XLogP2.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
2-(6-acetyl-5-hydroxynaphthalen-1-yl)oxyacetic acid
CID 23318370
2-(2-hydroxyethyl)-5-methoxynaphthalen-1-ol
CID 117310764
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714
[4-(4-methoxynaphthalen-1-yl)-4-oxobutan-2-yl]-methylsulfanium
CID 149125335
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate?
The IUPAC name of methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate (CID 11267115) is methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate.
What is the SMILES notation for methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate?
The canonical SMILES for methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate is COC(=O)CC(OC)C(=O)c1ccc2c(OC)cccc2c1O.
What is the InChIKey of methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate?
The InChIKey is YIUBVPRNZLEIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-21-13-6-4-5-11-10(13)7-8-12(16(11)19)17(20)14(22-2)9-15(18)23-3/h4-8,14,19H,9H2,1-3H3.
What are the key properties of methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate?
methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate has a molecular weight of 318.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxy-5-methoxynaphthalen-2-yl)-3-methoxy-4-oxobutanoate is sourced from PubChem (CID 11267115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).