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

C18H13NO3 — CID 171396466

IUPACmethyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H13NO3/c1-21-17-11-14(9-10-16(17)18(20)22-2)6-3-13-4-7-15(12-19)8-5-13/h4-5,7-11H,1-2H3
InChIKeyJXHVYZANFUOVLW-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.75
Rot. Bonds2

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

methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate (PubChem CID 171396466) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
PubChem CID171396466
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Namemethyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H13NO3/c1-21-17-11-14(9-10-16(17)18(20)22-2)6-3-13-4-7-15(12-19)8-5-13/h4-5,7-11H,1-2H3
InChIKeyJXHVYZANFUOVLW-UHFFFAOYSA-N
XLogP2.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
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
4-acetyl-3-methoxybenzonitrile
CID 70047109
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
CID 170459720
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
CID 58282505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate (CID 171396466) is methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#Cc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate?
The InChIKey is JXHVYZANFUOVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-21-17-11-14(9-10-16(17)18(20)22-2)6-3-13-4-7-15(12-19)8-5-13/h4-5,7-11H,1-2H3.
What are the key properties of methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate?
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate has a molecular weight of 291.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate is sourced from PubChem (CID 171396466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).