methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate

C19H14O3 — CID 171396461

IUPACmethyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
SMILESC#Cc1ccc(C#Cc2ccc(C(=O)OC)c(OC)c2)cc1
InChIInChI=1S/C19H14O3/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(20)22-3)18(13-16)21-2/h1,5-8,11-13H,2-3H3
InChIKeyDZBWIFGZXBNGOT-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.86
Rot. Bonds2

About methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate

methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate (PubChem CID 171396461) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
PubChem CID171396461
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Namemethyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
SMILESC#Cc1ccc(C#Cc2ccc(C(=O)OC)c(OC)c2)cc1
InChIInChI=1S/C19H14O3/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(20)22-3)18(13-16)21-2/h1,5-8,11-13H,2-3H3
InChIKeyDZBWIFGZXBNGOT-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 4-ethynylbenzoate
CID 640163
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate (CID 171396461) is methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate is C#Cc1ccc(C#Cc2ccc(C(=O)OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate?
The InChIKey is DZBWIFGZXBNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-4-14-5-7-15(8-6-14)9-10-16-11-12-17(19(20)22-3)18(13-16)21-2/h1,5-8,11-13H,2-3H3.
What are the key properties of methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate?
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate has a molecular weight of 290.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 171396461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).