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

C15H16O5 — CID 170472397

IUPACethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C15H16O5/c1-4-20-14(17)7-5-6-12-8-11(10-16)9-13(18-2)15(12)19-3/h8-10H,4,7H2,1-3H3
InChIKeyIHHFMYDDCQUSQX-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.82
Rot. Bonds5

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

ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate (PubChem CID 170472397) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
PubChem CID170472397
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Nameethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(OC)c1OC
InChIInChI=1S/C15H16O5/c1-4-20-14(17)7-5-6-12-8-11(10-16)9-13(18-2)15(12)19-3/h8-10H,4,7H2,1-3H3
InChIKeyIHHFMYDDCQUSQX-UHFFFAOYSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.82
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

ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate (CID 170472397) is ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(C=O)cc(OC)c1OC.
What is the InChIKey of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate?
The InChIKey is IHHFMYDDCQUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-4-20-14(17)7-5-6-12-8-11(10-16)9-13(18-2)15(12)19-3/h8-10H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate?
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate has a molecular weight of 276.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170472397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).