methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate

C18H17NO4 — CID 70981940

IUPACmethyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1cc(C#Cc2cccc(O)c2)c(N(C)C)cc1O
InChIInChI=1S/C18H17NO4/c1-19(2)16-11-17(21)15(18(22)23-3)10-13(16)8-7-12-5-4-6-14(20)9-12/h4-6,9-11,20-21H,1-3H3
InChIKeyLZDDJYZSWYDQTF-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.35
Rot. Bonds2

About methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate

methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate (PubChem CID 70981940) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate
PubChem CID70981940
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1cc(C#Cc2cccc(O)c2)c(N(C)C)cc1O
InChIInChI=1S/C18H17NO4/c1-19(2)16-11-17(21)15(18(22)23-3)10-13(16)8-7-12-5-4-6-14(20)9-12/h4-6,9-11,20-21H,1-3H3
InChIKeyLZDDJYZSWYDQTF-UHFFFAOYSA-N
XLogP2.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
CID 58319096
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
1-[2-[2-(3-hydroxyphenyl)ethynyl]phenyl]-3-trimethylsilylprop-2-yn-1-one
CID 11483984
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
methyl 2-fluoro-4-(3-hydroxyphenyl)benzoate
CID 53218667
methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
methyl 2-(3-phenylprop-2-ynoylamino)benzoate
CID 6467561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate?
The IUPAC name of methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate (CID 70981940) is methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate is COC(=O)c1cc(C#Cc2cccc(O)c2)c(N(C)C)cc1O.
What is the InChIKey of methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate?
The InChIKey is LZDDJYZSWYDQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-19(2)16-11-17(21)15(18(22)23-3)10-13(16)8-7-12-5-4-6-14(20)9-12/h4-6,9-11,20-21H,1-3H3.
What are the key properties of methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate?
methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate has a molecular weight of 311.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 70981940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).