ethyl 4-(3,5-diformylphenyl)but-3-ynoate

C14H12O4 — CID 170471533

IUPACethyl 4-(3,5-diformylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3
InChIKeyUXTLHIQJERCZKZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.62
Rot. Bonds4

About ethyl 4-(3,5-diformylphenyl)but-3-ynoate

ethyl 4-(3,5-diformylphenyl)but-3-ynoate (PubChem CID 170471533) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 4-(3,5-diformylphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(3,5-diformylphenyl)but-3-ynoate
PubChem CID170471533
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Nameethyl 4-(3,5-diformylphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3
InChIKeyUXTLHIQJERCZKZ-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
CID 170472397
4-(3-formyl-5-methylphenyl)but-3-ynamide
CID 170472962
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170471344
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470664
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(3,5-diformylphenyl)but-3-ynoate (CID 170471533) is ethyl 4-(3,5-diformylphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(3,5-diformylphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(C=O)cc(C=O)c1.
What is the InChIKey of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
The InChIKey is UXTLHIQJERCZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-2-18-14(17)5-3-4-11-6-12(9-15)8-13(7-11)10-16/h6-10H,2,5H2,1H3.
What are the key properties of ethyl 4-(3,5-diformylphenyl)but-3-ynoate?
ethyl 4-(3,5-diformylphenyl)but-3-ynoate has a molecular weight of 244.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-diformylphenyl)but-3-ynoate is sourced from PubChem (CID 170471533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).