methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate

C16H13FO4 — CID 126763491

IUPACmethyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(c2cc(F)c(O)c(C=O)c2)C=C1
InChIInChI=1S/C16H13FO4/c1-21-16(20)11-4-2-3-10(5-6-11)12-7-13(9-18)15(19)14(17)8-12/h3-9,19H,2H2,1H3
InChIKeyYHUFKHGBFBRDRT-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.79
Rot. Bonds3

About methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate

methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 126763491) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID126763491
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Namemethyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(c2cc(F)c(O)c(C=O)c2)C=C1
InChIInChI=1S/C16H13FO4/c1-21-16(20)11-4-2-3-10(5-6-11)12-7-13(9-18)15(19)14(17)8-12/h3-9,19H,2H2,1H3
InChIKeyYHUFKHGBFBRDRT-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
5-acetyl-3-fluoro-2-hydroxybenzaldehyde
CID 170687896
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
3,5-difluoro-2,4-dihydroxybenzaldehyde
CID 18942327
3,5-difluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84770629
methyl 2-fluoro-6-formyl-4-methylbenzoate
CID 171011352
methyl 5-formyl-2,4-dihydroxy-3-methoxybenzoate
CID 121215585
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 126763491) is methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC=C(c2cc(F)c(O)c(C=O)c2)C=C1.
What is the InChIKey of methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is YHUFKHGBFBRDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-21-16(20)11-4-2-3-10(5-6-11)12-7-13(9-18)15(19)14(17)8-12/h3-9,19H,2H2,1H3.
What are the key properties of methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate?
methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 126763491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).