methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate

C14H14O5 — CID 170470334

IUPACmethyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C14H14O5/c1-17-12-7-10(5-4-6-14(16)19-3)11(9-15)8-13(12)18-2/h7-9H,6H2,1-3H3
InChIKeyNQYJDEWSWOIWII-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.43
Rot. Bonds4

About methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate

methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate (PubChem CID 170470334) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
PubChem CID170470334
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Namemethyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)c(OC)cc1C=O
InChIInChI=1S/C14H14O5/c1-17-12-7-10(5-4-6-14(16)19-3)11(9-15)8-13(12)18-2/h7-9H,6H2,1-3H3
InChIKeyNQYJDEWSWOIWII-UHFFFAOYSA-N
XLogP1.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
CID 170472397
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate (CID 170470334) is methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate is COC(=O)CC#Cc1cc(OC)c(OC)cc1C=O.
What is the InChIKey of methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate?
The InChIKey is NQYJDEWSWOIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-17-12-7-10(5-4-6-14(16)19-3)11(9-15)8-13(12)18-2/h7-9H,6H2,1-3H3.
What are the key properties of methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate?
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate has a molecular weight of 262.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170470334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).